2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid

C11H13N3O4 — CID 64668069

IUPAC2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid
SMILESCC(Nc1ccncc1[N+](=O)[O-])(C(=O)O)C1CC1
InChIInChI=1S/C11H13N3O4/c1-11(10(15)16,7-2-3-7)13-8-4-5-12-6-9(8)14(17)18/h4-7H,2-3H2,1H3,(H,12,13)(H,15,16)
InChIKeyOAVGWSGIOMOXPM-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.65
Rot. Bonds5

About 2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid

2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid (PubChem CID 64668069) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid
PubChem CID64668069
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid
SMILESCC(Nc1ccncc1[N+](=O)[O-])(C(=O)O)C1CC1
InChIInChI=1S/C11H13N3O4/c1-11(10(15)16,7-2-3-7)13-8-4-5-12-6-9(8)14(17)18/h4-7H,2-3H2,1H3,(H,12,13)(H,15,16)
InChIKeyOAVGWSGIOMOXPM-UHFFFAOYSA-N
XLogP1.65
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.65
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-2-(4-methyl-3-nitroanilino)propanoic acid
CID 64668874
2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-cyclopropylpropanoic acid
CID 79825656
2-(4-bromo-5-fluoro-2-nitroanilino)-2-cyclopropylpropanoic acid
CID 66111434
2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid
CID 64669460
2-[(3-nitro-4-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 64815877
N'-(3-nitro-4-pyridinyl)acetohydrazide
CID 3851780
3-nitro-N-piperidin-4-ylpyridin-4-amine
CID 43167668
1-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]ethanol
CID 63239113
1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea
CID 75484288
N-cyclopropyl-N'-(3-nitro-4-pyridinyl)ethane-1,2-diamine
CID 62663408
methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 59465527
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid (CID 64668069) is 2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid is CC(Nc1ccncc1[N+](=O)[O-])(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid?
The InChIKey is OAVGWSGIOMOXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-11(10(15)16,7-2-3-7)13-8-4-5-12-6-9(8)14(17)18/h4-7H,2-3H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid?
2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 64668069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).