3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one

C17H19NO3 — CID 66879565

IUPAC3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one
SMILESO=C1CCC(C2CCCCC2)=C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19NO3/c19-16-10-9-15(12-5-2-1-3-6-12)17(16)13-7-4-8-14(11-13)18(20)21/h4,7-8,11-12H,1-3,5-6,9-10H2
InChIKeyNZPXTCPWFJQKFV-UHFFFAOYSA-N
MW285.34 g/mol
LogP4.29
Rot. Bonds3

About 3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one

3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one (PubChem CID 66879565) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one
PubChem CID66879565
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one
SMILESO=C1CCC(C2CCCCC2)=C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19NO3/c19-16-10-9-15(12-5-2-1-3-6-12)17(16)13-7-4-8-14(11-13)18(20)21/h4,7-8,11-12H,1-3,5-6,9-10H2
InChIKeyNZPXTCPWFJQKFV-UHFFFAOYSA-N
XLogP4.29
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 54.29
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

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CID 142001294
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CID 102373556
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
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CID 125450645
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3-cyclopentyl-2-(4-phenylmethoxyphenyl)cyclopent-2-en-1-one
CID 66879244
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide
CID 5035480
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CID 83208290
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2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one
CID 22172974

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one?
The IUPAC name of 3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one (CID 66879565) is 3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one is O=C1CCC(C2CCCCC2)=C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one?
The InChIKey is NZPXTCPWFJQKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c19-16-10-9-15(12-5-2-1-3-6-12)17(16)13-7-4-8-14(11-13)18(20)21/h4,7-8,11-12H,1-3,5-6,9-10H2.
What are the key properties of 3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one?
3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one has a molecular weight of 285.34 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(3-nitrophenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 66879565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).