(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride

C21H14Cl2N4O3 — CID 90486045

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
SMILESCc1cc([N+](=O)[O-])c(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)cc1Cl.Cl
InChIInChI=1S/C21H13ClN4O3.ClH/c1-12-8-19(26(27)28)15(10-16(12)22)20-7-6-14(29-20)9-13(11-23)21-24-17-4-2-3-5-18(17)25-21;/h2-10H,1H3,(H,24,25);1H/b13-9+;
InChIKeyDEPGCHZGOCMUIM-KJEVSKRMSA-N
MW441.27 g/mol
LogP6.18
Rot. Bonds4

About (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride

(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride (PubChem CID 90486045) has the molecular formula C21H14Cl2N4O3 and a molecular weight of 441.27 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
PubChem CID90486045
Molecular FormulaC21H14Cl2N4O3
Molecular Weight441.27 g/mol
Exact Mass440.04
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
SMILESCc1cc([N+](=O)[O-])c(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)cc1Cl.Cl
InChIInChI=1S/C21H13ClN4O3.ClH/c1-12-8-19(26(27)28)15(10-16(12)22)20-7-6-14(29-20)9-13(11-23)21-24-17-4-2-3-5-18(17)25-21;/h2-10H,1H3,(H,24,25);1H/b13-9+;
InChIKeyDEPGCHZGOCMUIM-KJEVSKRMSA-N
XLogP6.18
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 56.18
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride (CID 90486045) is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride is Cc1cc([N+](=O)[O-])c(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)cc1Cl.Cl.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride?
The InChIKey is DEPGCHZGOCMUIM-KJEVSKRMSA-N. The full InChI is InChI=1S/C21H13ClN4O3.ClH/c1-12-8-19(26(27)28)15(10-16(12)22)20-7-6-14(29-20)9-13(11-23)21-24-17-4-2-3-5-18(17)25-21;/h2-10H,1H3,(H,24,25);1H/b13-9+;.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride?
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride has a molecular weight of 441.27 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 90486045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).