methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate

C11H11ClN2O6 — CID 103879220

IUPACmethyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11ClN2O6/c1-20-11(17)9(15)5-13-10(16)7-3-2-6(14(18)19)4-8(7)12/h2-4,9,15H,5H2,1H3,(H,13,16)
InChIKeyDBJZASRGVQSBSN-UHFFFAOYSA-N
MW302.67 g/mol
LogP0.51
Rot. Bonds5

About methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate

methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate (PubChem CID 103879220) has the molecular formula C11H11ClN2O6 and a molecular weight of 302.67 g/mol. Its IUPAC name is methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
PubChem CID103879220
Molecular FormulaC11H11ClN2O6
Molecular Weight302.67 g/mol
Exact Mass302.03
IUPAC Namemethyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11ClN2O6/c1-20-11(17)9(15)5-13-10(16)7-3-2-6(14(18)19)4-8(7)12/h2-4,9,15H,5H2,1H3,(H,13,16)
InChIKeyDBJZASRGVQSBSN-UHFFFAOYSA-N
XLogP0.51
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 50.51
H-Bond Donors ≤ 52
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 methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate 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-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
CID 47080227
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 106108115
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396
methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103958033
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
CID 103877654
methyl 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-hydroxypropanoate
CID 103946902
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate (CID 103879220) is methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate?
The InChIKey is DBJZASRGVQSBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O6/c1-20-11(17)9(15)5-13-10(16)7-3-2-6(14(18)19)4-8(7)12/h2-4,9,15H,5H2,1H3,(H,13,16).
What are the key properties of methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate?
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate has a molecular weight of 302.67 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate is sourced from PubChem (CID 103879220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).