6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one

C13H13NO3 — CID 11195603

IUPAC6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one
SMILESCC1CCC=C(c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C13H13NO3/c1-9-5-4-7-11(13(9)15)10-6-2-3-8-12(10)14(16)17/h2-3,6-9H,4-5H2,1H3
InChIKeyHHTBSGZUZUBOLC-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.98
Rot. Bonds2

About 6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one

6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one (PubChem CID 11195603) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one
PubChem CID11195603
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one
SMILESCC1CCC=C(c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C13H13NO3/c1-9-5-4-7-11(13(9)15)10-6-2-3-8-12(10)14(16)17/h2-3,6-9H,4-5H2,1H3
InChIKeyHHTBSGZUZUBOLC-UHFFFAOYSA-N
XLogP2.98
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one?
The IUPAC name of 6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one (CID 11195603) is 6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one?
The canonical SMILES for 6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one is CC1CCC=C(c2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one?
The InChIKey is HHTBSGZUZUBOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-5-4-7-11(13(9)15)10-6-2-3-8-12(10)14(16)17/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one?
6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one has a molecular weight of 231.25 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11195603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).