2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide

C14H11BrN4O — CID 91673674

IUPAC2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide
SMILESNNC(=O)c1ccc2nc(-c3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C14H11BrN4O/c15-10-4-1-8(2-5-10)13-17-11-6-3-9(14(20)19-16)7-12(11)18-13/h1-7H,16H2,(H,17,18)(H,19,20)
InChIKeyPSKXDAPDJFOVED-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.60
Rot. Bonds2

About 2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide

2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide (PubChem CID 91673674) has the molecular formula C14H11BrN4O and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide.

Molecular Properties

Compound Name2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide
PubChem CID91673674
Molecular FormulaC14H11BrN4O
Molecular Weight331.17 g/mol
Exact Mass330.01
IUPAC Name2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide
SMILESNNC(=O)c1ccc2nc(-c3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C14H11BrN4O/c15-10-4-1-8(2-5-10)13-17-11-6-3-9(14(20)19-16)7-12(11)18-13/h1-7H,16H2,(H,17,18)(H,19,20)
InChIKeyPSKXDAPDJFOVED-UHFFFAOYSA-N
XLogP2.60
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902909
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 171663377
N-(4-bromophenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578973
2-(4-tert-butylphenyl)-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690183
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-bromobenzamide
CID 3011124
ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate
CID 166335294
N-hydroxy-2-naphthalen-2-yl-3H-benzimidazole-5-carboxamide
CID 122690256
N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 122690134
2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902943
2-[4-(3-chlorophenyl)phenyl]-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690329

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide?
The IUPAC name of 2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide (CID 91673674) is 2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide.
What is the SMILES notation for 2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide?
The canonical SMILES for 2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide is NNC(=O)c1ccc2nc(-c3ccc(Br)cc3)[nH]c2c1.
What is the InChIKey of 2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide?
The InChIKey is PSKXDAPDJFOVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O/c15-10-4-1-8(2-5-10)13-17-11-6-3-9(14(20)19-16)7-12(11)18-13/h1-7H,16H2,(H,17,18)(H,19,20).
What are the key properties of 2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide?
2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide has a molecular weight of 331.17 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide is sourced from PubChem (CID 91673674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).