(E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C17H12N4O3 — CID 5291678

IUPAC(E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(O)c([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/C17H12N4O3/c1-10-2-4-13-14(6-10)20-17(19-13)12(9-18)7-11-3-5-16(22)15(8-11)21(23)24/h2-8,22H,1H3,(H,19,20)/b12-7+
InChIKeyNSMZRSMSOHOMLI-KPKJPENVSA-N
MW320.31 g/mol
LogP3.55
Rot. Bonds3

About (E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 5291678) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID5291678
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name(E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(O)c([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/C17H12N4O3/c1-10-2-4-13-14(6-10)20-17(19-13)12(9-18)7-11-3-5-16(22)15(8-11)21(23)24/h2-8,22H,1H3,(H,19,20)/b12-7+
InChIKeyNSMZRSMSOHOMLI-KPKJPENVSA-N
XLogP3.55
TPSA115.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 5291678) is (E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C/c3ccc(O)c([N+](=O)[O-])c3)[nH]c2c1.
What is the InChIKey of (E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is NSMZRSMSOHOMLI-KPKJPENVSA-N. The full InChI is InChI=1S/C17H12N4O3/c1-10-2-4-13-14(6-10)20-17(19-13)12(9-18)7-11-3-5-16(22)15(8-11)21(23)24/h2-8,22H,1H3,(H,19,20)/b12-7+.
What are the key properties of (E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 320.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5291678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).