(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile

C16H10N4O3 — CID 135592261

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc([N+](=O)[O-])ccc1O)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10N4O3/c17-9-11(16-18-13-3-1-2-4-14(13)19-16)7-10-8-12(20(22)23)5-6-15(10)21/h1-8,21H,(H,18,19)/b11-7-
InChIKeyXWLVPSJUFSAHSF-XFFZJAGNSA-N
MW306.28 g/mol
LogP3.24
Rot. Bonds3

About (Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile (PubChem CID 135592261) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
PubChem CID135592261
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc([N+](=O)[O-])ccc1O)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10N4O3/c17-9-11(16-18-13-3-1-2-4-14(13)19-16)7-10-8-12(20(22)23)5-6-15(10)21/h1-8,21H,(H,18,19)/b11-7-
InChIKeyXWLVPSJUFSAHSF-XFFZJAGNSA-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

2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
CID 5336090
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate
CID 7367543
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile
CID 135607303
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile
CID 110533873
2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 5083643
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
(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile
CID 6362729
2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3847267
2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile
CID 4294017

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile (CID 135592261) is (Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1cc([N+](=O)[O-])ccc1O)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile?
The InChIKey is XWLVPSJUFSAHSF-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H10N4O3/c17-9-11(16-18-13-3-1-2-4-14(13)19-16)7-10-8-12(20(22)23)5-6-15(10)21/h1-8,21H,(H,18,19)/b11-7-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-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 (Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 135592261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).