3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid

C10H9ClN2O5 — CID 60657227

IUPAC3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9ClN2O5/c11-7-2-1-6(5-8(7)13(17)18)10(16)12-4-3-9(14)15/h1-2,5H,3-4H2,(H,12,16)(H,14,15)
InChIKeyISNVXIHWDVYUNK-UHFFFAOYSA-N
MW272.64 g/mol
LogP1.45
Rot. Bonds5

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

3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid (PubChem CID 60657227) has the molecular formula C10H9ClN2O5 and a molecular weight of 272.64 g/mol. Its IUPAC name is 3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
PubChem CID60657227
Molecular FormulaC10H9ClN2O5
Molecular Weight272.64 g/mol
Exact Mass272.02
IUPAC Name3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9ClN2O5/c11-7-2-1-6(5-8(7)13(17)18)10(16)12-4-3-9(14)15/h1-2,5H,3-4H2,(H,12,16)(H,14,15)
InChIKeyISNVXIHWDVYUNK-UHFFFAOYSA-N
XLogP1.45
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.64
LogP ≤ 51.45
H-Bond Donors ≤ 52
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

6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide
CID 90499571
4-chloro-3-nitrobenzohydrazide
CID 3704353
6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
CID 43238430
3-(4-chloro-3-nitroanilino)propanoic acid
CID 82096160
4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
CID 9048961
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium
CID 8699198
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid (CID 60657227) is 3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid?
The InChIKey is ISNVXIHWDVYUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O5/c11-7-2-1-6(5-8(7)13(17)18)10(16)12-4-3-9(14)15/h1-2,5H,3-4H2,(H,12,16)(H,14,15).
What are the key properties of 3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid?
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid has a molecular weight of 272.64 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 60657227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).