(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

C15H14N2O4 — CID 9085952

IUPAC(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1ccc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C15H14N2O4/c1-11-2-4-12(5-3-11)10-16-14(18)8-6-13-7-9-15(21-13)17(19)20/h2-9H,10H2,1H3,(H,16,18)/b8-6+
InChIKeySWKRYCHKPXGJLS-SOFGYWHQSA-N
MW286.29 g/mol
LogP2.83
Rot. Bonds5

About (E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 9085952) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is (E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID9085952
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1ccc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C15H14N2O4/c1-11-2-4-12(5-3-11)10-16-14(18)8-6-13-7-9-15(21-13)17(19)20/h2-9H,10H2,1H3,(H,16,18)/b8-6+
InChIKeySWKRYCHKPXGJLS-SOFGYWHQSA-N
XLogP2.83
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9080802
(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19292693
1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
CID 8943041
4-ethyl-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]benzohydrazide
CID 9088099
3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 963854
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8531519
(E)-N-[2-(4-methoxyphenoxy)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8935851
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
(Z)-N-[4-(cyanomethyl)phenyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 22299025
(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19281917
(E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19283020
N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
CID 34164755

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 9085952) is (E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is Cc1ccc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of (E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is SWKRYCHKPXGJLS-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-11-2-4-12(5-3-11)10-16-14(18)8-6-13-7-9-15(21-13)17(19)20/h2-9H,10H2,1H3,(H,16,18)/b8-6+.
What are the key properties of (E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 286.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 9085952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).