3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid

C11H11ClN2O6 — CID 106108115

IUPAC3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C11H11ClN2O6/c1-20-9(11(16)17)5-13-10(15)7-3-2-6(14(18)19)4-8(7)12/h2-4,9H,5H2,1H3,(H,13,15)(H,16,17)
InChIKeyOLDYJFPYACMBKO-UHFFFAOYSA-N
MW302.67 g/mol
LogP1.08
Rot. Bonds6

About 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid

3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid (PubChem CID 106108115) has the molecular formula C11H11ClN2O6 and a molecular weight of 302.67 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
PubChem CID106108115
Molecular FormulaC11H11ClN2O6
Molecular Weight302.67 g/mol
Exact Mass302.03
IUPAC Name3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C11H11ClN2O6/c1-20-9(11(16)17)5-13-10(15)7-3-2-6(14(18)19)4-8(7)12/h2-4,9H,5H2,1H3,(H,13,15)(H,16,17)
InChIKeyOLDYJFPYACMBKO-UHFFFAOYSA-N
XLogP1.08
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 106107789
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
CID 47080227
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396
3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936862
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide
CID 2286765

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid (CID 106108115) is 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid is COC(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid?
The InChIKey is OLDYJFPYACMBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O6/c1-20-9(11(16)17)5-13-10(15)7-3-2-6(14(18)19)4-8(7)12/h2-4,9H,5H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid?
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid has a molecular weight of 302.67 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106108115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).