1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one

C15H16N2O4 — CID 122178931

IUPAC1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCCCCC1=O
InChIInChI=1S/C15H16N2O4/c18-14-4-2-1-3-11-16(14)15(19)10-7-12-5-8-13(9-6-12)17(20)21/h5-10H,1-4,11H2/b10-7+
InChIKeyJTAHCKUXWCCDSW-JXMROGBWSA-N
MW288.30 g/mol
LogP2.54
Rot. Bonds3

About 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one

1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one (PubChem CID 122178931) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one.

Molecular Properties

Compound Name1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one
PubChem CID122178931
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCCCCC1=O
InChIInChI=1S/C15H16N2O4/c18-14-4-2-1-3-11-16(14)15(19)10-7-12-5-8-13(9-6-12)17(20)21/h5-10H,1-4,11H2/b10-7+
InChIKeyJTAHCKUXWCCDSW-JXMROGBWSA-N
XLogP2.54
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one?
The IUPAC name of 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one (CID 122178931) is 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one.
What is the SMILES notation for 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one?
The canonical SMILES for 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCCCCC1=O.
What is the InChIKey of 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one?
The InChIKey is JTAHCKUXWCCDSW-JXMROGBWSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-14-4-2-1-3-11-16(14)15(19)10-7-12-5-8-13(9-6-12)17(20)21/h5-10H,1-4,11H2/b10-7+.
What are the key properties of 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one?
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one has a molecular weight of 288.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one is sourced from PubChem (CID 122178931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).