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

C19H16N2O4 — CID 8646857

IUPAC1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H16N2O4/c22-18(12-9-14-4-1-2-5-17(14)21(24)25)15-7-10-16(11-8-15)20-13-3-6-19(20)23/h1-2,4-5,7-12H,3,6,13H2/b12-9+
InChIKeyQYQSTMURMMTTOJ-FMIVXFBMSA-N
MW336.35 g/mol
LogP3.62
Rot. Bonds5

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

1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one (PubChem CID 8646857) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
PubChem CID8646857
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H16N2O4/c22-18(12-9-14-4-1-2-5-17(14)21(24)25)15-7-10-16(11-8-15)20-13-3-6-19(20)23/h1-2,4-5,7-12H,3,6,13H2/b12-9+
InChIKeyQYQSTMURMMTTOJ-FMIVXFBMSA-N
XLogP3.62
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.62
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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Related Compounds

1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
CID 8646864
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
2-(2-nitrophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 27708565
3-(2-hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009
N-[2-(2-nitroanilino)ethyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 51255829
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 891210
2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555409
(2R)-N-(2-nitrophenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 8967638
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560815

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one (CID 8646857) is 1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one is O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
The InChIKey is QYQSTMURMMTTOJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-18(12-9-14-4-1-2-5-17(14)21(24)25)15-7-10-16(11-8-15)20-13-3-6-19(20)23/h1-2,4-5,7-12H,3,6,13H2/b12-9+.
What are the key properties of 1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one has a molecular weight of 336.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 8646857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).