(E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile

C21H14N4O3 — CID 5291132

IUPAC(E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)[nH]c2c1
InChIInChI=1S/C21H14N4O3/c1-13-5-7-18-19(9-13)24-21(23-18)15(12-22)11-17-6-8-20(28-17)14-3-2-4-16(10-14)25(26)27/h2-11H,1H3,(H,23,24)/b15-11+
InChIKeyQFTJMDXQIISZOP-RVDMUPIBSA-N
MW370.37 g/mol
LogP5.10
Rot. Bonds4

About (E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile

(E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 5291132) has the molecular formula C21H14N4O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is (E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID5291132
Molecular FormulaC21H14N4O3
Molecular Weight370.37 g/mol
Exact Mass370.11
IUPAC Name(E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)[nH]c2c1
InChIInChI=1S/C21H14N4O3/c1-13-5-7-18-19(9-13)24-21(23-18)15(12-22)11-17-6-8-20(28-17)14-3-2-4-16(10-14)25(26)27/h2-11H,1H3,(H,23,24)/b15-11+
InChIKeyQFTJMDXQIISZOP-RVDMUPIBSA-N
XLogP5.10
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.37
LogP ≤ 55.10
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-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 5291132) is (E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)[nH]c2c1.
What is the InChIKey of (E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is QFTJMDXQIISZOP-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H14N4O3/c1-13-5-7-18-19(9-13)24-21(23-18)15(12-22)11-17-6-8-20(28-17)14-3-2-4-16(10-14)25(26)27/h2-11H,1H3,(H,23,24)/b15-11+.
What are the key properties of (E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 370.37 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5291132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).