(Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C17H12N4O3 — CID 137171872

IUPAC(Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C\c2ccc(O)c([N+](=O)[O-])c2)nc2ccccc21
InChIInChI=1S/C17H12N4O3/c1-20-14-5-3-2-4-13(14)19-17(20)12(10-18)8-11-6-7-16(22)15(9-11)21(23)24/h2-9,22H,1H3/b12-8-
InChIKeyXBCBSYFHHYBPJS-WQLSENKSSA-N
MW320.31 g/mol
LogP3.25
Rot. Bonds3

About (Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 137171872) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is (Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID137171872
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name(Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C\c2ccc(O)c([N+](=O)[O-])c2)nc2ccccc21
InChIInChI=1S/C17H12N4O3/c1-20-14-5-3-2-4-13(14)19-17(20)12(10-18)8-11-6-7-16(22)15(9-11)21(23)24/h2-9,22H,1H3/b12-8-
InChIKeyXBCBSYFHHYBPJS-WQLSENKSSA-N
XLogP3.25
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 137171872) is (Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(/C(C#N)=C\c2ccc(O)c([N+](=O)[O-])c2)nc2ccccc21.
What is the InChIKey of (Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is XBCBSYFHHYBPJS-WQLSENKSSA-N. The full InChI is InChI=1S/C17H12N4O3/c1-20-14-5-3-2-4-13(14)19-17(20)12(10-18)8-11-6-7-16(22)15(9-11)21(23)24/h2-9,22H,1H3/b12-8-.
What are the key properties of (Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 320.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 137171872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).