2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid

C13H14N2O5 — CID 65462619

IUPAC2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N(CC(=O)O)C2CC2)c1
InChIInChI=1S/C13H14N2O5/c1-8-2-5-11(15(19)20)10(6-8)13(18)14(7-12(16)17)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,16,17)
InChIKeyPJYFWMQHOANVBF-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.59
Rot. Bonds5

About 2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid

2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid (PubChem CID 65462619) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid
PubChem CID65462619
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N(CC(=O)O)C2CC2)c1
InChIInChI=1S/C13H14N2O5/c1-8-2-5-11(15(19)20)10(6-8)13(18)14(7-12(16)17)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,16,17)
InChIKeyPJYFWMQHOANVBF-UHFFFAOYSA-N
XLogP1.59
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.59
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-[methyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid
CID 65461207
N-(azetidin-3-yl)-N-ethyl-5-methyl-2-nitrobenzamide
CID 66182534
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097
2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid
CID 60826876
2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 103296969
2-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 65461617
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzamide
CID 62169978
N-cyclopropyl-N-(cyclopropylmethyl)-5-fluoro-2-nitrobenzamide
CID 63103856
N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide
CID 114230809
2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 65460813
3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 65461817
2-[cyclopropyl-(2,5-dimethylfuran-3-carbonyl)amino]acetic acid
CID 54945910

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid (CID 65462619) is 2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid is Cc1ccc([N+](=O)[O-])c(C(=O)N(CC(=O)O)C2CC2)c1.
What is the InChIKey of 2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid?
The InChIKey is PJYFWMQHOANVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-8-2-5-11(15(19)20)10(6-8)13(18)14(7-12(16)17)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,16,17).
What are the key properties of 2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid?
2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid has a molecular weight of 278.26 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 65462619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).