2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one

C13H13NO4 — CID 11368611

IUPAC2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2=CCCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13NO4/c1-18-9-6-7-10(12(8-9)14(16)17)11-4-2-3-5-13(11)15/h4,6-8H,2-3,5H2,1H3
InChIKeyJKIAHSBXGFJBCL-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.74
Rot. Bonds3

About 2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one

2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one (PubChem CID 11368611) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one
PubChem CID11368611
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2=CCCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13NO4/c1-18-9-6-7-10(12(8-9)14(16)17)11-4-2-3-5-13(11)15/h4,6-8H,2-3,5H2,1H3
InChIKeyJKIAHSBXGFJBCL-UHFFFAOYSA-N
XLogP2.74
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.74
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'}

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Related Compounds

4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate
CID 164598415
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
sodium 4-methoxy-2-nitrobenzenethiol
CID 23676641
6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene
CID 23087551
3-(4-methoxy-2-nitrophenyl)chromen-4-one
CID 122463872
N-cyclopentyl-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 7465174
4-methoxy-2-nitro-1-(sulfonylamino)benzene
CID 174785505
2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclohex-2-en-1-one
CID 101357889

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one (CID 11368611) is 2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one is COc1ccc(C2=CCCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one?
The InChIKey is JKIAHSBXGFJBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-18-9-6-7-10(12(8-9)14(16)17)11-4-2-3-5-13(11)15/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one?
2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one has a molecular weight of 247.25 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11368611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).