1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one

C14H16N2O3 — CID 58567904

IUPAC1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H16N2O3/c1-2-13(17)15-10-6-9-12(15)14(16(18)19)11-7-4-3-5-8-11/h2-5,7-8,12,14H,1,6,9-10H2
InChIKeyOKBUKMILYIIVSM-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.18
Rot. Bonds4

About 1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 58567904) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID58567904
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H16N2O3/c1-2-13(17)15-10-6-9-12(15)14(16(18)19)11-7-4-3-5-8-11/h2-5,7-8,12,14H,1,6,9-10H2
InChIKeyOKBUKMILYIIVSM-UHFFFAOYSA-N
XLogP2.18
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2R)-2-(1-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 166414594
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
1-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166414441
methyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 86090306
1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one
CID 126831927
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734
1-[3-(2-hydroxy-2-phenylethyl)morpholin-4-yl]prop-2-en-1-one
CID 166406225
1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 51346071
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 96517884
2-benzhydrylpyrrolidine-1-carbaldehyde
CID 87629183
[(1R)-2-phenyl-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
CID 142596603
[2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid
CID 142596388

Frequently Asked Questions

What is the IUPAC name of 1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 58567904) is 1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1C(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is OKBUKMILYIIVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-13(17)15-10-6-9-12(15)14(16(18)19)11-7-4-3-5-8-11/h2-5,7-8,12,14H,1,6,9-10H2.
What are the key properties of 1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 260.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[nitro(phenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 58567904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).