(2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate

C15H17NO7 — CID 3306778

IUPAC(2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OC2CCCCC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H17NO7/c1-21-13-7-9(10(16(19)20)8-14(13)22-2)15(18)23-12-6-4-3-5-11(12)17/h7-8,12H,3-6H2,1-2H3
InChIKeyCFXMSOAXJGNALT-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.28
Rot. Bonds5

About (2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate

(2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 3306778) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is (2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate
PubChem CID3306778
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name(2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OC2CCCCC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H17NO7/c1-21-13-7-9(10(16(19)20)8-14(13)22-2)15(18)23-12-6-4-3-5-11(12)17/h7-8,12H,3-6H2,1-2H3
InChIKeyCFXMSOAXJGNALT-UHFFFAOYSA-N
XLogP2.28
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopentyl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 89436250
[(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate
CID 7726068
[(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363590
4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone
CID 12630327
[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2570393
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583122
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 8847804
(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 2629993
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7043380

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of (2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate (CID 3306778) is (2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for (2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for (2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OC2CCCCC2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is CFXMSOAXJGNALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7/c1-21-13-7-9(10(16(19)20)8-14(13)22-2)15(18)23-12-6-4-3-5-11(12)17/h7-8,12H,3-6H2,1-2H3.
What are the key properties of (2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate?
(2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 323.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 3306778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).