4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane

C15H14BrN3O2 — CID 159345734

IUPAC4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
SMILESCBr.O=C(O)c1ccc(Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C14H11N3O2.CH3Br/c18-13(19)9-5-7-10(8-6-9)15-14-16-11-3-1-2-4-12(11)17-14;1-2/h1-8H,(H,18,19)(H2,15,16,17);1H3
InChIKeyLGRWHYIKJNYZKL-UHFFFAOYSA-N
MW348.20 g/mol
LogP4.02
Rot. Bonds3

About 4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane

4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane (PubChem CID 159345734) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
PubChem CID159345734
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
SMILESCBr.O=C(O)c1ccc(Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C14H11N3O2.CH3Br/c18-13(19)9-5-7-10(8-6-9)15-14-16-11-3-1-2-4-12(11)17-14;1-2/h1-8H,(H,18,19)(H2,15,16,17);1H3
InChIKeyLGRWHYIKJNYZKL-UHFFFAOYSA-N
XLogP4.02
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane
CID 144543544
ethane;N-(4-methylphenyl)-1H-benzimidazol-2-amine
CID 143181783
1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one
CID 59609955
4-(1H-benzimidazol-2-ylamino)benzenecarboximidamide
CID 127044519
N-[3-(1H-benzimidazol-2-ylamino)phenyl]-4-phenylbenzamide
CID 156631123
4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
CID 4094799
2-(2-bromoanilino)-3H-benzimidazole-5-carboxylic acid
CID 68520464
bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate
CID 139060997
4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
CID 145066753
2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563075

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane?
The IUPAC name of 4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane (CID 159345734) is 4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane?
The canonical SMILES for 4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane is CBr.O=C(O)c1ccc(Nc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane?
The InChIKey is LGRWHYIKJNYZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2.CH3Br/c18-13(19)9-5-7-10(8-6-9)15-14-16-11-3-1-2-4-12(11)17-14;1-2/h1-8H,(H,18,19)(H2,15,16,17);1H3.
What are the key properties of 4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane?
4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane has a molecular weight of 348.20 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane is sourced from PubChem (CID 159345734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).