(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile

C17H11BrN4O4 — CID 135607303

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile
SMILESCOc1c(O)c(Br)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C17H11BrN4O4/c1-26-16-14(22(24)25)9(7-11(18)15(16)23)6-10(8-19)17-20-12-4-2-3-5-13(12)21-17/h2-7,23H,1H3,(H,20,21)/b10-6+
InChIKeyMAJXRBCMLVLZAR-UXBLZVDNSA-N
MW415.20 g/mol
LogP4.01
Rot. Bonds4

About (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile (PubChem CID 135607303) has the molecular formula C17H11BrN4O4 and a molecular weight of 415.20 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile
PubChem CID135607303
Molecular FormulaC17H11BrN4O4
Molecular Weight415.20 g/mol
Exact Mass414.00
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile
SMILESCOc1c(O)c(Br)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C17H11BrN4O4/c1-26-16-14(22(24)25)9(7-11(18)15(16)23)6-10(8-19)17-20-12-4-2-3-5-13(12)21-17/h2-7,23H,1H3,(H,20,21)/b10-6+
InChIKeyMAJXRBCMLVLZAR-UXBLZVDNSA-N
XLogP4.01
TPSA125.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 5291027
(Z)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 92971882
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
CID 5336090
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile
CID 110533873
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 18527079
2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile
CID 4294017
4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile
CID 71950514

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile (CID 135607303) is (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile is COc1c(O)c(Br)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1[N+](=O)[O-].
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile?
The InChIKey is MAJXRBCMLVLZAR-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H11BrN4O4/c1-26-16-14(22(24)25)9(7-11(18)15(16)23)6-10(8-19)17-20-12-4-2-3-5-13(12)21-17/h2-7,23H,1H3,(H,20,21)/b10-6+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile has a molecular weight of 415.20 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 135607303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).