1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole

C15H12BrN3O2 — CID 60646142

IUPAC1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(-c3ccc(Br)cc3[N+](=O)[O-])c2cc1C
InChIInChI=1S/C15H12BrN3O2/c1-9-5-12-14(6-10(9)2)18(8-17-12)13-4-3-11(16)7-15(13)19(20)21/h3-8H,1-2H3
InChIKeyBWPWKLOTDWODNN-UHFFFAOYSA-N
MW346.18 g/mol
LogP4.31
Rot. Bonds2

About 1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole

1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole (PubChem CID 60646142) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole
PubChem CID60646142
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(-c3ccc(Br)cc3[N+](=O)[O-])c2cc1C
InChIInChI=1S/C15H12BrN3O2/c1-9-5-12-14(6-10(9)2)18(8-17-12)13-4-3-11(16)7-15(13)19(20)21/h3-8H,1-2H3
InChIKeyBWPWKLOTDWODNN-UHFFFAOYSA-N
XLogP4.31
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
1-(5-bromo-2-methylphenyl)benzimidazole-5-carboxylic acid
CID 43806541
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381171
1-[4-(bromomethyl)-2-chlorophenyl]-5,6-dimethylbenzimidazole
CID 107085713
1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64781574
1-(4-bromo-2-nitrophenyl)pyrazole-3-carboxamide
CID 64781002
(1R)-1-[2-(5,6-dimethylbenzimidazol-1-yl)-5-fluorophenyl]ethanol
CID 63372224
1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole
CID 122202423
4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde
CID 114844606
(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197741
1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole
CID 81152281

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole (CID 60646142) is 1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole is Cc1cc2ncn(-c3ccc(Br)cc3[N+](=O)[O-])c2cc1C.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole?
The InChIKey is BWPWKLOTDWODNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-9-5-12-14(6-10(9)2)18(8-17-12)13-4-3-11(16)7-15(13)19(20)21/h3-8H,1-2H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole?
1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole has a molecular weight of 346.18 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole is sourced from PubChem (CID 60646142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).