methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate

C15H15NO5 — CID 13237708

IUPACmethyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(C)=CC(=O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15NO5/c1-9-7-12(17)8-13(14(9)15(18)21-2)10-3-5-11(6-4-10)16(19)20/h3-7,13-14H,8H2,1-2H3
InChIKeyNAGGTIIUYJXVPN-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.39
Rot. Bonds3

About methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate

methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 13237708) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID13237708
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namemethyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(C)=CC(=O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15NO5/c1-9-7-12(17)8-13(14(9)15(18)21-2)10-3-5-11(6-4-10)16(19)20/h3-7,13-14H,8H2,1-2H3
InChIKeyNAGGTIIUYJXVPN-UHFFFAOYSA-N
XLogP2.39
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 172990472
dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11879741
dimethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42564002
methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 6943850
methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
CID 11482085
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054
6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one
CID 72760820
methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 138376934
methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 3658740
3-O-ethyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666284
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141
methyl 2-amino-4-methyl-6-(4-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 46931897

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate (CID 13237708) is methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)C1C(C)=CC(=O)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is NAGGTIIUYJXVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-9-7-12(17)8-13(14(9)15(18)21-2)10-3-5-11(6-4-10)16(19)20/h3-7,13-14H,8H2,1-2H3.
What are the key properties of methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate?
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 13237708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).