1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one

C15H19NO3 — CID 113390093

IUPAC1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one
SMILESCc1c(CCC(=O)C2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H19NO3/c1-11-12(7-4-8-14(11)16(18)19)9-10-15(17)13-5-2-3-6-13/h4,7-8,13H,2-3,5-6,9-10H2,1H3
InChIKeyQGGAQALLHWDUMR-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.60
Rot. Bonds5

About 1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one

1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one (PubChem CID 113390093) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one
PubChem CID113390093
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one
SMILESCc1c(CCC(=O)C2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H19NO3/c1-11-12(7-4-8-14(11)16(18)19)9-10-15(17)13-5-2-3-6-13/h4,7-8,13H,2-3,5-6,9-10H2,1H3
InChIKeyQGGAQALLHWDUMR-UHFFFAOYSA-N
XLogP3.60
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutyl-3-(2,3-dimethylphenyl)propan-1-one
CID 24726267
1-cyclohexyl-3-(2-methylphenyl)propan-1-one
CID 24725660
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344
(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide
CID 103109314
1-cyclopropyl-3-(2-methylphenyl)propan-1-one
CID 24725657
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
1-cyclobutyl-3-(2-methylsulfanylphenyl)propan-1-one
CID 24725961
(1R)-1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81385412
3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one
CID 104679548
1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 62406103

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one?
The IUPAC name of 1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one (CID 113390093) is 1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one?
The canonical SMILES for 1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one is Cc1c(CCC(=O)C2CCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one?
The InChIKey is QGGAQALLHWDUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-12(7-4-8-14(11)16(18)19)9-10-15(17)13-5-2-3-6-13/h4,7-8,13H,2-3,5-6,9-10H2,1H3.
What are the key properties of 1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one?
1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one has a molecular weight of 261.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one is sourced from PubChem (CID 113390093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).