4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile

C20H12N2O4 — CID 24508679

IUPAC4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C20H12N2O4/c21-13-14-5-7-15(8-6-14)19(23)11-9-16-10-12-20(26-16)17-3-1-2-4-18(17)22(24)25/h1-12H/b11-9+
InChIKeyAWSKLXKJPDNSTA-PKNBQFBNSA-N
MW344.33 g/mol
LogP4.62
Rot. Bonds5

About 4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile

4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile (PubChem CID 24508679) has the molecular formula C20H12N2O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile
PubChem CID24508679
Molecular FormulaC20H12N2O4
Molecular Weight344.33 g/mol
Exact Mass344.08
IUPAC Name4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C20H12N2O4/c21-13-14-5-7-15(8-6-14)19(23)11-9-16-10-12-20(26-16)17-3-1-2-4-18(17)22(24)25/h1-12H/b11-9+
InChIKeyAWSKLXKJPDNSTA-PKNBQFBNSA-N
XLogP4.62
TPSA97.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 72688376
1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 874866
3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
CID 46632163
3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 941435
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794
N-(2-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 872614
(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
(E)-1-(2-nitrophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19561002
(E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 24508765
(E)-N-(2-methoxyphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244910

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile (CID 24508679) is 4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile is N#Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile?
The InChIKey is AWSKLXKJPDNSTA-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H12N2O4/c21-13-14-5-7-15(8-6-14)19(23)11-9-16-10-12-20(26-16)17-3-1-2-4-18(17)22(24)25/h1-12H/b11-9+.
What are the key properties of 4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile?
4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile has a molecular weight of 344.33 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile is sourced from PubChem (CID 24508679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).