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

C16H10N4O3 — CID 5291587

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10N4O3/c17-9-11(16-18-12-3-1-2-4-13(12)19-16)7-10-5-6-15(21)14(8-10)20(22)23/h1-8,21H,(H,18,19)/b11-7+
InChIKeyAUXSCZVVBXKHSB-YRNVUSSQSA-N
MW306.28 g/mol
LogP3.24
Rot. Bonds3

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

(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (PubChem CID 5291587) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
PubChem CID5291587
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10N4O3/c17-9-11(16-18-12-3-1-2-4-13(12)19-16)7-10-5-6-15(21)14(8-10)20(22)23/h1-8,21H,(H,18,19)/b11-7+
InChIKeyAUXSCZVVBXKHSB-YRNVUSSQSA-N
XLogP3.24
TPSA115.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.24
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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Related Compounds

3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135544459
2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 4202878
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 5286536
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 6010230
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile
CID 5286784
(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
CID 5336090
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
CID 4897168
(Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 137171872
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 110530972
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (CID 5291587) is (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The InChIKey is AUXSCZVVBXKHSB-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H10N4O3/c17-9-11(16-18-12-3-1-2-4-13(12)19-16)7-10-5-6-15(21)14(8-10)20(22)23/h1-8,21H,(H,18,19)/b11-7+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile has a molecular weight of 306.28 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 5291587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).