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

C16H8Cl2N4O2 — CID 5336090

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])c(Cl)c1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H8Cl2N4O2/c17-14-9(5-6-13(15(14)18)22(23)24)7-10(8-19)16-20-11-3-1-2-4-12(11)21-16/h1-7H,(H,20,21)/b10-7+
InChIKeyITSPEGJGOOVWEA-JXMROGBWSA-N
MW359.17 g/mol
LogP4.84
Rot. Bonds3

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

(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile (PubChem CID 5336090) has the molecular formula C16H8Cl2N4O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
PubChem CID5336090
Molecular FormulaC16H8Cl2N4O2
Molecular Weight359.17 g/mol
Exact Mass358.00
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])c(Cl)c1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H8Cl2N4O2/c17-14-9(5-6-13(15(14)18)22(23)24)7-10(8-19)16-20-11-3-1-2-4-12(11)21-16/h1-7H,(H,20,21)/b10-7+
InChIKeyITSPEGJGOOVWEA-JXMROGBWSA-N
XLogP4.84
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 54.84
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'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401
(E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5289900
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile
CID 110533873
(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile
CID 6362729
(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
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126093088
3-(2-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135408202
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
CID 90486045
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 6010230

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile (CID 5336090) is (E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc([N+](=O)[O-])c(Cl)c1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile?
The InChIKey is ITSPEGJGOOVWEA-JXMROGBWSA-N. The full InChI is InChI=1S/C16H8Cl2N4O2/c17-14-9(5-6-13(15(14)18)22(23)24)7-10(8-19)16-20-11-3-1-2-4-12(11)21-16/h1-7H,(H,20,21)/b10-7+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile has a molecular weight of 359.17 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 5336090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).