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

C13H14N2O6 — CID 60826876

IUPAC2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N(CC(=O)O)C1CC1
InChIInChI=1S/C13H14N2O6/c1-21-11-5-4-9(15(19)20)6-10(11)13(18)14(7-12(16)17)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,16,17)
InChIKeySSMNHACZGXSBCG-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.29
Rot. Bonds6

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

2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid (PubChem CID 60826876) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid
PubChem CID60826876
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N(CC(=O)O)C1CC1
InChIInChI=1S/C13H14N2O6/c1-21-11-5-4-9(15(19)20)6-10(11)13(18)14(7-12(16)17)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,16,17)
InChIKeySSMNHACZGXSBCG-UHFFFAOYSA-N
XLogP1.29
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[cyclopropyl-(2,5-dimethoxybenzoyl)amino]acetic acid
CID 60826114
2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid
CID 120606367
2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 103296969
N-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid
CID 65462619
methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate
CID 43407682
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 79290778
N-cyclopropyl-N-ethyl-2-fluoro-5-nitrobenzamide
CID 43377587
2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 104783267
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid (CID 60826876) is 2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid is COc1ccc([N+](=O)[O-])cc1C(=O)N(CC(=O)O)C1CC1.
What is the InChIKey of 2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid?
The InChIKey is SSMNHACZGXSBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-21-11-5-4-9(15(19)20)6-10(11)13(18)14(7-12(16)17)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid?
2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid has a molecular weight of 294.26 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 60826876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).