methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate

C12H14N2O6 — CID 119031144

IUPACmethyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1NC(C)C(=O)OC
InChIInChI=1S/C12H14N2O6/c1-7(11(15)19-2)13-10-8(12(16)20-3)5-4-6-9(10)14(17)18/h4-7,13H,1-3H3
InChIKeyVHXZLVZTZZPHMC-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.35
Rot. Bonds5

About methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate

methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate (PubChem CID 119031144) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
PubChem CID119031144
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namemethyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1NC(C)C(=O)OC
InChIInChI=1S/C12H14N2O6/c1-7(11(15)19-2)13-10-8(12(16)20-3)5-4-6-9(10)14(17)18/h4-7,13H,1-3H3
InChIKeyVHXZLVZTZZPHMC-UHFFFAOYSA-N
XLogP1.35
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
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 methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-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

Related Compounds

3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
CID 121271847
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
(2R)-2-(2-methoxy-6-nitroanilino)propanoic acid
CID 129389955
methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate
CID 117352620
methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate
CID 14879828
methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
CID 62083904
2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 115932473
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
CID 143994385
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate?
The IUPAC name of methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate (CID 119031144) is methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1NC(C)C(=O)OC.
What is the InChIKey of methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate?
The InChIKey is VHXZLVZTZZPHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7(11(15)19-2)13-10-8(12(16)20-3)5-4-6-9(10)14(17)18/h4-7,13H,1-3H3.
What are the key properties of methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate?
methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate has a molecular weight of 282.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate is sourced from PubChem (CID 119031144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).