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

C10H9ClN2O6 — CID 66165217

IUPAC3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H9ClN2O6/c11-7-3-5(13(18)19)1-2-6(7)9(15)12-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,12,15)(H,16,17)
InChIKeyXXCDCRGIJUYHNA-UHFFFAOYSA-N
MW288.64 g/mol
LogP0.42
Rot. Bonds5

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

3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 66165217) has the molecular formula C10H9ClN2O6 and a molecular weight of 288.64 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID66165217
Molecular FormulaC10H9ClN2O6
Molecular Weight288.64 g/mol
Exact Mass288.01
IUPAC Name3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H9ClN2O6/c11-7-3-5(13(18)19)1-2-6(7)9(15)12-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,12,15)(H,16,17)
InChIKeyXXCDCRGIJUYHNA-UHFFFAOYSA-N
XLogP0.42
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.64
LogP ≤ 50.42
H-Bond Donors ≤ 53
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

methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125
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
2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide
CID 78867811
(2S)-3-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833572
2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
CID 47080227
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid (CID 66165217) is 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid is O=C(NCC(O)C(=O)O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is XXCDCRGIJUYHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O6/c11-7-3-5(13(18)19)1-2-6(7)9(15)12-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,12,15)(H,16,17).
What are the key properties of 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 288.64 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66165217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).