2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid

C11H11ClN2O5 — CID 114036643

IUPAC2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H11ClN2O5/c1-6(11(16)17)13(2)10(15)7-4-3-5-8(9(7)12)14(18)19/h3-6H,1-2H3,(H,16,17)
InChIKeyZRUNICLZMUREJZ-UHFFFAOYSA-N
MW286.67 g/mol
LogP1.79
Rot. Bonds4

About 2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid

2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid (PubChem CID 114036643) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is 2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid
PubChem CID114036643
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H11ClN2O5/c1-6(11(16)17)13(2)10(15)7-4-3-5-8(9(7)12)14(18)19/h3-6H,1-2H3,(H,16,17)
InChIKeyZRUNICLZMUREJZ-UHFFFAOYSA-N
XLogP1.79
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-N-methyl-3-nitro-N-propylbenzamide
CID 112576268
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 112576318
2-[(2-chloro-4-nitrobenzoyl)-methylamino]propanoic acid
CID 62627827
2-chloro-N-cyclopentyl-N-methyl-3-nitrobenzamide
CID 112576264
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 119209558
2-chloro-3-nitrobenzoyl bromide
CID 139677086
2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 62627251
3-methylbutan-2-yl 2-chloro-3-nitrobenzoate
CID 112580737
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide
CID 115931134
(2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid
CID 90041073
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid
CID 119359212

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid (CID 114036643) is 2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid?
The InChIKey is ZRUNICLZMUREJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c1-6(11(16)17)13(2)10(15)7-4-3-5-8(9(7)12)14(18)19/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid?
2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid has a molecular weight of 286.67 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 114036643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).