1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one

C14H15ClN2O4 — CID 104511732

IUPAC1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)C1
InChIInChI=1S/C14H15ClN2O4/c1-8(2)10-6-13(18)16(7-10)14(19)9-3-4-12(17(20)21)11(15)5-9/h3-5,8,10H,6-7H2,1-2H3
InChIKeyBHMNNMIEDLRWEU-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.89
Rot. Bonds3

About 1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one

1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104511732) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one
PubChem CID104511732
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)C1
InChIInChI=1S/C14H15ClN2O4/c1-8(2)10-6-13(18)16(7-10)14(19)9-3-4-12(17(20)21)11(15)5-9/h3-5,8,10H,6-7H2,1-2H3
InChIKeyBHMNNMIEDLRWEU-UHFFFAOYSA-N
XLogP2.89
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511984
1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511965
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one
CID 63101456
3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449
3-chloro-N-(2-cyclopropylpropyl)-4-nitrobenzamide
CID 115868875
(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 103747814
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
1-(3-chloro-4-iodobenzoyl)-4-methylpyrrolidin-2-one
CID 103222084
3-chloro-4-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 82864304

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one (CID 104511732) is 1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is BHMNNMIEDLRWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-8(2)10-6-13(18)16(7-10)14(19)9-3-4-12(17(20)21)11(15)5-9/h3-5,8,10H,6-7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one?
1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 310.74 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104511732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).