1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene

C136H154Cl2F3N5O14S — CID 159849762

About 1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene

1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene (PubChem CID 159849762) has the molecular formula C136H154Cl2F3N5O14S and a molecular weight of 2242.72 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene.

Molecular Properties

• Compound Name: 1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene
• PubChem CID: 159849762
• Molecular Formula: C136H154Cl2F3N5O14S
• Molecular Weight: 2242.72 g/mol
• Exact Mass: 2240.05
• IUPAC Name: 1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene
• SMILES: CC.COc1cc(C)cc(OC)c1OC.COc1ccc(C)cc1.COc1ccc(C)cc1OC.COc1ccc(C)cc1[N+](=O)[O-].Cc1c[nH]c2ccccc12.Cc1cc(F)cc(F)c1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)c([N+](=O)[O-])c1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccc2c(c1)OCO2.Cc1ccc2ccccc2c1.Cc1ccc[nH]1.Cc1ccco1.Cc1cccs1.Cc1ccncc1
• InChI: InChI=1S/C13H12.C11H10.C10H14O3.C9H9N.C9H12O2.C9H12.C8H9NO3.C8H8O2.C8H10O.C7H6ClNO2.C7H7Cl.C7H6F2.C7H7F.C6H7N.C5H7N.C5H6O.C5H6S.C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-5-8(11-2)10(13-4)9(6-7)12-3;1-7-6-10-9-5-3-2-4-8(7)9;1-7-4-5-8(10-2)9(6-7)11-3;1-7-4-5-8(2)9(3)6-7;1-6-3-4-8(12-2)7(5-6)9(10)11;1-6-2-3-7-8(4-6)10-5-9-7;1-7-3-5-8(9-2)6-4-7;1-5-2-3-6(8)7(4-5)9(10)11;1-6-2-4-7(8)5-3-6;1-5-2-6(8)4-7(9)3-5;1-6-2-4-7(8)5-3-6;1-6-2-4-7-5-3-6;3*1-5-3-2-4-6-5;1-2/h2-10H,1H3;2-8H,1H3;5-6H,1-4H3;2-6,10H,1H3;4-6H,1-3H3;4-6H,1-3H3;3-5H,1-2H3;2-4H,5H2,1H3;3-6H,1-2H3;2-4H,1H3;2-5H,1H3;2-4H,1H3;2-5H,1H3;2-5H,1H3;2-4,6H,1H3;2*2-4H,1H3;1-2H3
• InChIKey: NPTXQMMMZGWVGP-UHFFFAOYSA-N
• XLogP: 38.57
• TPSA: 226.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2242.72
LogP ≤ 5	38.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene?

The IUPAC name of 1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene (CID 159849762) is 1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene.

What is the SMILES notation for 1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene?

The canonical SMILES for 1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene is CC.COc1cc(C)cc(OC)c1OC.COc1ccc(C)cc1.COc1ccc(C)cc1OC.COc1ccc(C)cc1[N+](=O)[O-].Cc1c[nH]c2ccccc12.Cc1cc(F)cc(F)c1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)c([N+](=O)[O-])c1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccc2c(c1)OCO2.Cc1ccc2ccccc2c1.Cc1ccc[nH]1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.

What is the InChIKey of 1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene?

The InChIKey is NPTXQMMMZGWVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C11H10.C10H14O3.C9H9N.C9H12O2.C9H12.C8H9NO3.C8H8O2.C8H10O.C7H6ClNO2.C7H7Cl.C7H6F2.C7H7F.C6H7N.C5H7N.C5H6O.C5H6S.C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-5-8(11-2)10(13-4)9(6-7)12-3;1-7-6-10-9-5-3-2-4-8(7)9;1-7-4-5-8(10-2)9(6-7)11-3;1-7-4-5-8(2)9(3)6-7;1-6-3-4-8(12-2)7(5-6)9(10)11;1-6-2-3-7-8(4-6)10-5-9-7;1-7-3-5-8(9-2)6-4-7;1-5-2-3-6(8)7(4-5)9(10)11;1-6-2-4-7(8)5-3-6;1-5-2-6(8)4-7(9)3-5;1-6-2-4-7(8)5-3-6;1-6-2-4-7-5-3-6;3*1-5-3-2-4-6-5;1-2/h2-10H,1H3;2-8H,1H3;5-6H,1-4H3;2-6,10H,1H3;4-6H,1-3H3;4-6H,1-3H3;3-5H,1-2H3;2-4H,5H2,1H3;3-6H,1-2H3;2-4H,1H3;2-5H,1H3;2-4H,1H3;2-5H,1H3;2-5H,1H3;2-4,6H,1H3;2*2-4H,1H3;1-2H3.

What are the key properties of 1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene?

1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene has a molecular weight of 2242.72 g/mol, XLogP of 38.57, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene is sourced from PubChem (CID 159849762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).