2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid

C12H11ClN2O5 — CID 60826097

IUPAC2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H11ClN2O5/c13-7-1-4-9(10(5-7)15(19)20)12(18)14(6-11(16)17)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,16,17)
InChIKeyQXKNQJZHVGZTKK-UHFFFAOYSA-N
MW298.68 g/mol
LogP1.94
Rot. Bonds5

About 2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid

2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid (PubChem CID 60826097) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
PubChem CID60826097
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H11ClN2O5/c13-7-1-4-9(10(5-7)15(19)20)12(18)14(6-11(16)17)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,16,17)
InChIKeyQXKNQJZHVGZTKK-UHFFFAOYSA-N
XLogP1.94
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 51.94
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-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 9298244
2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid
CID 65462619
2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 119211140
2-[(2,5-dichlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 119211299
2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 63071854
4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 112795894
4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119530295
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid
CID 61006681
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
N-butyl-4-chloro-2-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 56535329

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid?
The IUPAC name of 2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid (CID 60826097) is 2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid is O=C(O)CN(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid?
The InChIKey is QXKNQJZHVGZTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c13-7-1-4-9(10(5-7)15(19)20)12(18)14(6-11(16)17)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,16,17).
What are the key properties of 2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid?
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid has a molecular weight of 298.68 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid is sourced from PubChem (CID 60826097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).