2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid

C11H10ClNO6 — CID 66749488

IUPAC2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(C(=O)O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-11(9(14)15,10(16)19-2)7-4-3-6(12)5-8(7)13(17)18/h3-5H,1-2H3,(H,14,15)
InChIKeyJGBNOQCLQAKLPB-UHFFFAOYSA-N
MW287.66 g/mol
LogP1.76
Rot. Bonds4

About 2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid

2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 66749488) has the molecular formula C11H10ClNO6 and a molecular weight of 287.66 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID66749488
Molecular FormulaC11H10ClNO6
Molecular Weight287.66 g/mol
Exact Mass287.02
IUPAC Name2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(C(=O)O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-11(9(14)15,10(16)19-2)7-4-3-6(12)5-8(7)13(17)18/h3-5H,1-2H3,(H,14,15)
InChIKeyJGBNOQCLQAKLPB-UHFFFAOYSA-N
XLogP1.76
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid 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

methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 43074434
3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid
CID 54372218
N-(4-chloro-2-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103028854
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 166610468
2-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentanoic acid
CID 62101780
2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid
CID 43651868
methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate
CID 62305539
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
CID 113218543
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol
CID 2829608
2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819612

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid (CID 66749488) is 2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(C(=O)O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is JGBNOQCLQAKLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO6/c1-11(9(14)15,10(16)19-2)7-4-3-6(12)5-8(7)13(17)18/h3-5H,1-2H3,(H,14,15).
What are the key properties of 2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 287.66 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 66749488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).