3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid

C11H10Cl2N2O5 — CID 107186282

IUPAC3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C11H10Cl2N2O5/c1-14(3-2-9(16)17)11(18)7-4-6(15(19)20)5-8(12)10(7)13/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyFGARSCBXAWVPJH-UHFFFAOYSA-N
MW321.12 g/mol
LogP2.45
Rot. Bonds5

About 3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid

3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid (PubChem CID 107186282) has the molecular formula C11H10Cl2N2O5 and a molecular weight of 321.12 g/mol. Its IUPAC name is 3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
PubChem CID107186282
Molecular FormulaC11H10Cl2N2O5
Molecular Weight321.12 g/mol
Exact Mass320.00
IUPAC Name3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C11H10Cl2N2O5/c1-14(3-2-9(16)17)11(18)7-4-6(15(19)20)5-8(12)10(7)13/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyFGARSCBXAWVPJH-UHFFFAOYSA-N
XLogP2.45
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 52.45
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

2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
CID 107187436
2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide
CID 107189270
3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 103296970
2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
CID 107189429
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
CID 107187433
2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide
CID 107187529
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
2,3-dichloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107188279
2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 107188640
2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508
3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 122107803

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid (CID 107186282) is 3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid?
The InChIKey is FGARSCBXAWVPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O5/c1-14(3-2-9(16)17)11(18)7-4-6(15(19)20)5-8(12)10(7)13/h4-5H,2-3H2,1H3,(H,16,17).
What are the key properties of 3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid?
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid has a molecular weight of 321.12 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 107186282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).