2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol

C21H16N4O3 — CID 135676813

IUPAC2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol
SMILESCc1ccc2nc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4)ccc3O)[nH]c2c1
InChIInChI=1S/C21H16N4O3/c1-13-5-7-18-19(9-13)24-21(23-18)17-11-15(6-8-20(17)26)22-12-14-3-2-4-16(10-14)25(27)28/h2-12,26H,1H3,(H,23,24)/b22-12+
InChIKeyUAYOWJMNQXVRKX-WSDLNYQXSA-N
MW372.38 g/mol
LogP4.90
Rot. Bonds4

About 2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol

2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol (PubChem CID 135676813) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol.

Molecular Properties

Compound Name2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol
PubChem CID135676813
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol
SMILESCc1ccc2nc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4)ccc3O)[nH]c2c1
InChIInChI=1S/C21H16N4O3/c1-13-5-7-18-19(9-13)24-21(23-18)17-11-15(6-8-20(17)26)22-12-14-3-2-4-16(10-14)25(27)28/h2-12,26H,1H3,(H,23,24)/b22-12+
InChIKeyUAYOWJMNQXVRKX-WSDLNYQXSA-N
XLogP4.90
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-Dimethyl-2-benzimidazolyl)phenol
CID 246546
2-(2'-Hydroxyphenyl)benzimidazole
CID 18075
2-(2-hydroxy-(1,1'-biphenyl)-3-yl)-1H-1,3-benzodiazole-5-carboximidamide
CID 1504
Cra_1144
CID 1506
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
CID 135430716
({3-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl}methyl)urea
CID 135528873
2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-6,2'-dihydroxy-5'-nitrobiphenyl-3-yl]-succinic acid
CID 135543057
2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benzodiazol-2-yl}-6-phenylbenzen-1-olate
CID 135559082
Cra_1802
CID 447502
(E)-2-(((2-(hydroxymethyl)-1H-benzo[d]imidazol-1-yl)imino)methyl)-4-nitrophenol
CID 135630185
2-(2-Hydroxy-5-nitro-phenyl)-1H-benzoimidazole-5-carboxamidine
CID 135407736
{amino[6-fluoro-2-(2-hydroxy-3-phenylphenyl)-1H-1,3-benzodiazol-5-yl]methylidene}azanium
CID 135559081

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol?
The IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol (CID 135676813) is 2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol.
What is the SMILES notation for 2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol?
The canonical SMILES for 2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol is Cc1ccc2nc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4)ccc3O)[nH]c2c1.
What is the InChIKey of 2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol?
The InChIKey is UAYOWJMNQXVRKX-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-13-5-7-18-19(9-13)24-21(23-18)17-11-15(6-8-20(17)26)22-12-14-3-2-4-16(10-14)25(27)28/h2-12,26H,1H3,(H,23,24)/b22-12+.
What are the key properties of 2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol?
2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol has a molecular weight of 372.38 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1H-benzimidazol-2-yl)-4-[(3-nitrophenyl)methylideneamino]phenol is sourced from PubChem (CID 135676813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).