(1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate

C11H10ClNO6 — CID 3917558

IUPAC(1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate
SMILESCOC(=O)C(C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClNO6/c1-6(10(14)18-2)19-11(15)7-3-4-8(12)9(5-7)13(16)17/h3-6H,1-2H3
InChIKeyIOQJOHYXQQVZDO-UHFFFAOYSA-N
MW287.66 g/mol
LogP1.97
Rot. Bonds4

About (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate

(1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate (PubChem CID 3917558) has the molecular formula C11H10ClNO6 and a molecular weight of 287.66 g/mol. Its IUPAC name is (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate
PubChem CID3917558
Molecular FormulaC11H10ClNO6
Molecular Weight287.66 g/mol
Exact Mass287.02
IUPAC Name(1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate
SMILESCOC(=O)C(C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClNO6/c1-6(10(14)18-2)19-11(15)7-3-4-8(12)9(5-7)13(16)17/h3-6H,1-2H3
InChIKeyIOQJOHYXQQVZDO-UHFFFAOYSA-N
XLogP1.97
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate?
The IUPAC name of (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate (CID 3917558) is (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate?
The canonical SMILES for (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate is COC(=O)C(C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate?
The InChIKey is IOQJOHYXQQVZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO6/c1-6(10(14)18-2)19-11(15)7-3-4-8(12)9(5-7)13(16)17/h3-6H,1-2H3.
What are the key properties of (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate?
(1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate has a molecular weight of 287.66 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 3917558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).