3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile

C19H12N2O3 — CID 941435

IUPAC3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C19H12N2O3/c20-13-15(14-6-2-1-3-7-14)12-16-10-11-19(24-16)17-8-4-5-9-18(17)21(22)23/h1-12H
InChIKeyMKBFKHCPBIFXBP-UHFFFAOYSA-N
MW316.32 g/mol
LogP4.92
Rot. Bonds4

About 3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile

3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile (PubChem CID 941435) has the molecular formula C19H12N2O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
PubChem CID941435
Molecular FormulaC19H12N2O3
Molecular Weight316.32 g/mol
Exact Mass316.08
IUPAC Name3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C19H12N2O3/c20-13-15(14-6-2-1-3-7-14)12-16-10-11-19(24-16)17-8-4-5-9-18(17)21(22)23/h1-12H
InChIKeyMKBFKHCPBIFXBP-UHFFFAOYSA-N
XLogP4.92
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 54.92
H-Bond Donors ≤ 50
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

4-[(E)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967455
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 126371455
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 22299403
(Z)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 820959
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 6286022
(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 135782496
(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126373273
(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126218861
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 726351
(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126352290
(E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 24508765

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile?
The IUPAC name of 3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile (CID 941435) is 3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile is N#CC(=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1.
What is the InChIKey of 3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile?
The InChIKey is MKBFKHCPBIFXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O3/c20-13-15(14-6-2-1-3-7-14)12-16-10-11-19(24-16)17-8-4-5-9-18(17)21(22)23/h1-12H.
What are the key properties of 3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile?
3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile has a molecular weight of 316.32 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 941435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).