2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate

C20H11N4O4- — CID 7367543

IUPAC2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate
SMILESN#C/C(=C\c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H12N4O4/c21-11-12(20-22-16-3-1-2-4-17(16)23-20)9-14-6-8-19(28-14)15-10-13(24(26)27)5-7-18(15)25/h1-10,25H,(H,22,23)/p-1/b12-9+
InChIKeyUHEUOACZTPQECK-FMIVXFBMSA-M
MW371.33 g/mol
LogP3.87
Rot. Bonds4

About 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate

2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate (PubChem CID 7367543) has the molecular formula C20H11N4O4- and a molecular weight of 371.33 g/mol. Its IUPAC name is 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate
PubChem CID7367543
Molecular FormulaC20H11N4O4-
Molecular Weight371.33 g/mol
Exact Mass371.08
IUPAC Name2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate
SMILESN#C/C(=C\c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H12N4O4/c21-11-12(20-22-16-3-1-2-4-17(16)23-20)9-14-6-8-19(28-14)15-10-13(24(26)27)5-7-18(15)25/h1-10,25H,(H,22,23)/p-1/b12-9+
InChIKeyUHEUOACZTPQECK-FMIVXFBMSA-M
XLogP3.87
TPSA131.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 53.87
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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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
CID 90486045
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile
CID 6045594
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enenitrile
CID 2869837
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate
CID 7274580
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
CID 90484481
2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2850991
3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 5286533
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile
CID 71453384
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile
CID 6063596
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
CID 2958139

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate?
The IUPAC name of 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate (CID 7367543) is 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate.
What is the SMILES notation for 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate?
The canonical SMILES for 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate is N#C/C(=C\c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate?
The InChIKey is UHEUOACZTPQECK-FMIVXFBMSA-M. The full InChI is InChI=1S/C20H12N4O4/c21-11-12(20-22-16-3-1-2-4-17(16)23-20)9-14-6-8-19(28-14)15-10-13(24(26)27)5-7-18(15)25/h1-10,25H,(H,22,23)/p-1/b12-9+.
What are the key properties of 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate?
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate has a molecular weight of 371.33 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate is sourced from PubChem (CID 7367543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).