3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid

C11H11ClN2O5 — CID 60989625

IUPAC3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O5/c1-13(5-4-10(15)16)11(17)8-3-2-7(12)6-9(8)14(18)19/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyKGZRFYSWRYAQHY-UHFFFAOYSA-N
MW286.67 g/mol
LogP1.79
Rot. Bonds5

About 3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid

3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid (PubChem CID 60989625) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is 3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
PubChem CID60989625
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O5/c1-13(5-4-10(15)16)11(17)8-3-2-7(12)6-9(8)14(18)19/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyKGZRFYSWRYAQHY-UHFFFAOYSA-N
XLogP1.79
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid
CID 61006681
4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
CID 111695702
4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide
CID 107205659
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 122107803
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride
CID 119653102
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid
CID 120687386
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid (CID 60989625) is 3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid?
The InChIKey is KGZRFYSWRYAQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c1-13(5-4-10(15)16)11(17)8-3-2-7(12)6-9(8)14(18)19/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid?
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid has a molecular weight of 286.67 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 60989625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).