2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one

C13H13NO3 — CID 175837380

IUPAC2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one
SMILESO=C1CCC=CC1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO3/c15-13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14(16)17/h1-3,5-7,11H,4,8-9H2
InChIKeyFNESFIOHGHRNJW-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.67
Rot. Bonds3

About 2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one

2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one (PubChem CID 175837380) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one
PubChem CID175837380
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one
SMILESO=C1CCC=CC1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO3/c15-13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14(16)17/h1-3,5-7,11H,4,8-9H2
InChIKeyFNESFIOHGHRNJW-UHFFFAOYSA-N
XLogP2.67
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one?
The IUPAC name of 2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one (CID 175837380) is 2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one.
What is the SMILES notation for 2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one?
The canonical SMILES for 2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one is O=C1CCC=CC1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one?
The InChIKey is FNESFIOHGHRNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14(16)17/h1-3,5-7,11H,4,8-9H2.
What are the key properties of 2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one?
2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one has a molecular weight of 231.25 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methyl]cyclohex-3-en-1-one is sourced from PubChem (CID 175837380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).