2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid

C13H14N2O6 — CID 122067377

IUPAC2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccc([N+](=O)[O-])c(O)c1)C1CC1
InChIInChI=1S/C13H14N2O6/c1-7(13(18)19)14(9-3-4-9)12(17)8-2-5-10(15(20)21)11(16)6-8/h2,5-7,9,16H,3-4H2,1H3,(H,18,19)
InChIKeyWRWBRQQWOYHHHL-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.38
Rot. Bonds5

About 2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid

2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid (PubChem CID 122067377) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid
PubChem CID122067377
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccc([N+](=O)[O-])c(O)c1)C1CC1
InChIInChI=1S/C13H14N2O6/c1-7(13(18)19)14(9-3-4-9)12(17)8-2-5-10(15(20)21)11(16)6-8/h2,5-7,9,16H,3-4H2,1H3,(H,18,19)
InChIKeyWRWBRQQWOYHHHL-UHFFFAOYSA-N
XLogP1.38
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
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-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119202612
2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
CID 122067083
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 107076788
2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid
CID 122067176
N-cyclohexyl-4-fluoro-3-nitro-N-propan-2-ylbenzamide
CID 58376199
(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 103747814
2-[cyclopropyl(pyridine-4-carbonyl)amino]propanoic acid
CID 119203438
3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 102741649
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
CID 103713639
2-[cyclopropyl-(6-methylpyridine-3-carbonyl)amino]propanoic acid
CID 119202765
3-hydroxy-N-methyl-4-nitro-N-propylbenzamide
CID 113228241
2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 119202183

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid (CID 122067377) is 2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid is CC(C(=O)O)N(C(=O)c1ccc([N+](=O)[O-])c(O)c1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid?
The InChIKey is WRWBRQQWOYHHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-7(13(18)19)14(9-3-4-9)12(17)8-2-5-10(15(20)21)11(16)6-8/h2,5-7,9,16H,3-4H2,1H3,(H,18,19).
What are the key properties of 2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid?
2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid has a molecular weight of 294.26 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 122067377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).