2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid

C13H15ClN2O5 — CID 63071854

IUPAC2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O5/c1-8(2)6-15(7-12(17)18)13(19)10-4-3-9(14)5-11(10)16(20)21/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyKXVVZGMHXDGCPD-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.43
Rot. Bonds6

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

2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid (PubChem CID 63071854) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
PubChem CID63071854
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O5/c1-8(2)6-15(7-12(17)18)13(19)10-4-3-9(14)5-11(10)16(20)21/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyKXVVZGMHXDGCPD-UHFFFAOYSA-N
XLogP2.43
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.43
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
3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid
CID 61006681
4-chloro-N-ethyl-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 51157101
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 119193388
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
CID 111695702
2-[(2,4-difluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62034804
N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
CID 63391034
2-[(4-amino-2-fluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 103869280
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid (CID 63071854) is 2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is KXVVZGMHXDGCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-8(2)6-15(7-12(17)18)13(19)10-4-3-9(14)5-11(10)16(20)21/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid?
2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 314.73 g/mol, XLogP of 2.43, 6 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)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 63071854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).