(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile

C18H12N4O2 — CID 6362729

IUPAC(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile
SMILESN#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C18H12N4O2/c19-12-14(18-20-15-9-2-3-10-16(15)21-18)8-5-7-13-6-1-4-11-17(13)22(23)24/h1-11H,(H,20,21)/b7-5+,14-8+
InChIKeyWVSVIKNHGXNJME-OSICMAOHSA-N
MW316.32 g/mol
LogP4.09
Rot. Bonds4

About (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile

(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile (PubChem CID 6362729) has the molecular formula C18H12N4O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile
PubChem CID6362729
Molecular FormulaC18H12N4O2
Molecular Weight316.32 g/mol
Exact Mass316.10
IUPAC Name(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile
SMILESN#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C18H12N4O2/c19-12-14(18-20-15-9-2-3-10-16(15)21-18)8-5-7-13-6-1-4-11-17(13)22(23)24/h1-11H,(H,20,21)/b7-5+,14-8+
InChIKeyWVSVIKNHGXNJME-OSICMAOHSA-N
XLogP4.09
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
CID 5336090
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 137287568
3-(2-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135408202
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate
CID 135480815
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401
(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-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 5286536
2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 4202878
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine
CID 78460603

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile (CID 6362729) is (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile is N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1.
What is the InChIKey of (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile?
The InChIKey is WVSVIKNHGXNJME-OSICMAOHSA-N. The full InChI is InChI=1S/C18H12N4O2/c19-12-14(18-20-15-9-2-3-10-16(15)21-18)8-5-7-13-6-1-4-11-17(13)22(23)24/h1-11H,(H,20,21)/b7-5+,14-8+.
What are the key properties of (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile?
(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile has a molecular weight of 316.32 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile is sourced from PubChem (CID 6362729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).