(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile

C20H13N3O5 — CID 7263320

IUPAC(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H13N3O5/c1-13-10-17(23(26)27)6-8-19(13)20-9-7-18(28-20)11-15(12-21)14-2-4-16(5-3-14)22(24)25/h2-11H,1H3/b15-11-
InChIKeyPCCQAQITABMKEW-PTNGSMBKSA-N
MW375.34 g/mol
LogP5.14
Rot. Bonds5

About (E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 7263320) has the molecular formula C20H13N3O5 and a molecular weight of 375.34 g/mol. Its IUPAC name is (E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID7263320
Molecular FormulaC20H13N3O5
Molecular Weight375.34 g/mol
Exact Mass375.09
IUPAC Name(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H13N3O5/c1-13-10-17(23(26)27)6-8-19(13)20-9-7-18(28-20)11-15(12-21)14-2-4-16(5-3-14)22(24)25/h2-11H,1H3/b15-11-
InChIKeyPCCQAQITABMKEW-PTNGSMBKSA-N
XLogP5.14
TPSA123.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.34
LogP ≤ 55.14
H-Bond Donors ≤ 50
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'}

Analyze (E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787
2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2978223
(E)-3-[5-(3-bromo-4-methylphenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2212032
(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126352290
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126375951
2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2951729
(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126218861
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
CID 4306604
4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126223440
(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126373273
4-[(Z)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967469

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 7263320) is (E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile is Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is PCCQAQITABMKEW-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H13N3O5/c1-13-10-17(23(26)27)6-8-19(13)20-9-7-18(28-20)11-15(12-21)14-2-4-16(5-3-14)22(24)25/h2-11H,1H3/b15-11-.
What are the key properties of (E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 375.34 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 7263320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).