1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine

C65H80BBr4F2N13O11 — CID 159892155

IUPAC1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine
SMILESC1CN(C2COC2)CCN1.Fc1cc(F)cc(-n2cnc(Br)n2)c1.Nc1cc(C2CC2)cc(N2CCN(C3COC3)CC2)c1.O=[N+]([O-])c1cc(Br)cc(Br)c1.O=[N+]([O-])c1cc(Br)cc(C2CC2)c1.O=[N+]([O-])c1cc(C2CC2)cc(N2CCN(C3COC3)CC2)c1.OB(O)C1CC1
InChIInChI=1S/C16H21N3O3.C16H23N3O.C9H8BrNO2.C8H4BrF2N3.C7H14N2O.C6H3Br2NO2.C3H7BO2/c20-19(21)15-8-13(12-1-2-12)7-14(9-15)17-3-5-18(6-4-17)16-10-22-11-16;17-14-7-13(12-1-2-12)8-15(9-14)18-3-5-19(6-4-18)16-10-20-11-16;10-8-3-7(6-1-2-6)4-9(5-8)11(12)13;9-8-12-4-14(13-8)7-2-5(10)1-6(11)3-7;1-3-9(4-2-8-1)7-5-10-6-7;7-4-1-5(8)3-6(2-4)9(10)11;5-4(6)3-1-2-3/h7-9,12,16H,1-6,10-11H2;7-9,12,16H,1-6,10-11,17H2;3-6H,1-2H2;1-4H;7-8H,1-6H2;1-3H;3,5-6H,1-2H2
InChIKeyNUWSREHHNUGBMQ-UHFFFAOYSA-N
MW1587.86 g/mol
LogP11.24
Rot. Bonds13

About 1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine

1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine (PubChem CID 159892155) has the molecular formula C65H80BBr4F2N13O11 and a molecular weight of 1587.86 g/mol. Its IUPAC name is 1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine.

Molecular Properties

Compound Name1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine
PubChem CID159892155
Molecular FormulaC65H80BBr4F2N13O11
Molecular Weight1587.86 g/mol
Exact Mass1583.29
IUPAC Name1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine
SMILESC1CN(C2COC2)CCN1.Fc1cc(F)cc(-n2cnc(Br)n2)c1.Nc1cc(C2CC2)cc(N2CCN(C3COC3)CC2)c1.O=[N+]([O-])c1cc(Br)cc(Br)c1.O=[N+]([O-])c1cc(Br)cc(C2CC2)c1.O=[N+]([O-])c1cc(C2CC2)cc(N2CCN(C3COC3)CC2)c1.OB(O)C1CC1
InChIInChI=1S/C16H21N3O3.C16H23N3O.C9H8BrNO2.C8H4BrF2N3.C7H14N2O.C6H3Br2NO2.C3H7BO2/c20-19(21)15-8-13(12-1-2-12)7-14(9-15)17-3-5-18(6-4-17)16-10-22-11-16;17-14-7-13(12-1-2-12)8-15(9-14)18-3-5-19(6-4-18)16-10-20-11-16;10-8-3-7(6-1-2-6)4-9(5-8)11(12)13;9-8-12-4-14(13-8)7-2-5(10)1-6(11)3-7;1-3-9(4-2-8-1)7-5-10-6-7;7-4-1-5(8)3-6(2-4)9(10)11;5-4(6)3-1-2-3/h7-9,12,16H,1-6,10-11H2;7-9,12,16H,1-6,10-11,17H2;3-6H,1-2H2;1-4H;7-8H,1-6H2;1-3H;3,5-6H,1-2H2
InChIKeyNUWSREHHNUGBMQ-UHFFFAOYSA-N
XLogP11.24
TPSA282.53 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001587.86
LogP ≤ 511.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine?
The IUPAC name of 1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine (CID 159892155) is 1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine.
What is the SMILES notation for 1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine?
The canonical SMILES for 1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine is C1CN(C2COC2)CCN1.Fc1cc(F)cc(-n2cnc(Br)n2)c1.Nc1cc(C2CC2)cc(N2CCN(C3COC3)CC2)c1.O=[N+]([O-])c1cc(Br)cc(Br)c1.O=[N+]([O-])c1cc(Br)cc(C2CC2)c1.O=[N+]([O-])c1cc(C2CC2)cc(N2CCN(C3COC3)CC2)c1.OB(O)C1CC1.
What is the InChIKey of 1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine?
The InChIKey is NUWSREHHNUGBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.C16H23N3O.C9H8BrNO2.C8H4BrF2N3.C7H14N2O.C6H3Br2NO2.C3H7BO2/c20-19(21)15-8-13(12-1-2-12)7-14(9-15)17-3-5-18(6-4-17)16-10-22-11-16;17-14-7-13(12-1-2-12)8-15(9-14)18-3-5-19(6-4-18)16-10-20-11-16;10-8-3-7(6-1-2-6)4-9(5-8)11(12)13;9-8-12-4-14(13-8)7-2-5(10)1-6(11)3-7;1-3-9(4-2-8-1)7-5-10-6-7;7-4-1-5(8)3-6(2-4)9(10)11;5-4(6)3-1-2-3/h7-9,12,16H,1-6,10-11H2;7-9,12,16H,1-6,10-11,17H2;3-6H,1-2H2;1-4H;7-8H,1-6H2;1-3H;3,5-6H,1-2H2.
What are the key properties of 1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine?
1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine has a molecular weight of 1587.86 g/mol, XLogP of 11.24, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine is sourced from PubChem (CID 159892155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).