1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane

C101H100Br4ClF4N11O20 — CID 157141474

About 1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane

1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane (PubChem CID 157141474) has the molecular formula C101H100Br4ClF4N11O20 and a molecular weight of 2219.03 g/mol. Its IUPAC name is 1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane.

Molecular Properties

• Compound Name: 1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane
• PubChem CID: 157141474
• Molecular Formula: C101H100Br4ClF4N11O20
• Molecular Weight: 2219.03 g/mol
• Exact Mass: 2213.35
• IUPAC Name: 1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane
• SMILES: C.C=C(C)CBr.C=C(C)COc1cc([N+](=O)[O-])ccc1Br.CC1(C)COc2cc(N)ccc21.CC1(C)COc2cc([N+](=O)[O-])ccc21.COc1cc([N+](=O)[O-])ccc1Br.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc5c(c4)OCC5(C)C)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.O=[N+]([O-])c1ccc(Br)c(O)c1
• InChI: InChI=1S/C32H29F2N3O4.C21H16ClF2N3O3.C10H10BrNO3.C10H11NO3.C10H13NO.C7H6BrNO3.C6H4BrNO3.C4H7Br.CH4/c1-32(2)17-41-27-13-18(8-11-21(27)32)12-24-29-25(36-30(35-24)28-22(33)6-5-7-23(28)34)16-37(31(29)38)15-19-9-10-20(39-3)14-26(19)40-4;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-7(2)6-15-10-5-8(12(13)14)3-4-9(10)11;1-10(2)6-14-9-5-7(11(12)13)3-4-8(9)10;1-10(2)6-12-9-5-7(11)3-4-8(9)10;1-12-7-4-5(9(10)11)2-3-6(7)8;7-5-2-1-4(8(10)11)3-6(5)9;1-4(2)3-5;/h5-11,13-14H,12,15-17H2,1-4H3;3-8H,9-10H2,1-2H3;3-5H,1,6H2,2H3;3-5H,6H2,1-2H3;3-5H,6,11H2,1-2H3;2-4H,1H3;1-3,9H;1,3H2,2H3;1H4
• InChIKey: AKFVZHUAQNTZLW-UHFFFAOYSA-N
• XLogP: 24.64
• TPSA: 394.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2219.03
LogP ≤ 5	24.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane?

The IUPAC name of 1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane (CID 157141474) is 1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane.

What is the SMILES notation for 1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane?

The canonical SMILES for 1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane is C.C=C(C)CBr.C=C(C)COc1cc([N+](=O)[O-])ccc1Br.CC1(C)COc2cc(N)ccc21.CC1(C)COc2cc([N+](=O)[O-])ccc21.COc1cc([N+](=O)[O-])ccc1Br.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc5c(c4)OCC5(C)C)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.O=[N+]([O-])c1ccc(Br)c(O)c1.

What is the InChIKey of 1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane?

The InChIKey is AKFVZHUAQNTZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O4.C21H16ClF2N3O3.C10H10BrNO3.C10H11NO3.C10H13NO.C7H6BrNO3.C6H4BrNO3.C4H7Br.CH4/c1-32(2)17-41-27-13-18(8-11-21(27)32)12-24-29-25(36-30(35-24)28-22(33)6-5-7-23(28)34)16-37(31(29)38)15-19-9-10-20(39-3)14-26(19)40-4;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-7(2)6-15-10-5-8(12(13)14)3-4-9(10)11;1-10(2)6-14-9-5-7(11(12)13)3-4-8(9)10;1-10(2)6-12-9-5-7(11)3-4-8(9)10;1-12-7-4-5(9(10)11)2-3-6(7)8;7-5-2-1-4(8(10)11)3-6(5)9;1-4(2)3-5;/h5-11,13-14H,12,15-17H2,1-4H3;3-8H,9-10H2,1-2H3;3-5H,1,6H2,2H3;3-5H,6H2,1-2H3;3-5H,6,11H2,1-2H3;2-4H,1H3;1-3,9H;1,3H2,2H3;1H4.

What are the key properties of 1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane?

1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane has a molecular weight of 2219.03 g/mol, XLogP of 24.64, 21 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane is sourced from PubChem (CID 157141474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).