2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid

C11H13N3O4 — CID 114046682

IUPAC2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid
SMILESCC(Nc1ncc([N+](=O)[O-])cc1C(=O)O)C1CC1
InChIInChI=1S/C11H13N3O4/c1-6(7-2-3-7)13-10-9(11(15)16)4-8(5-12-10)14(17)18/h4-7H,2-3H2,1H3,(H,12,13)(H,15,16)
InChIKeyNWAPRJBXHNUYGO-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.90
Rot. Bonds5

About 2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid

2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid (PubChem CID 114046682) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid
PubChem CID114046682
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid
SMILESCC(Nc1ncc([N+](=O)[O-])cc1C(=O)O)C1CC1
InChIInChI=1S/C11H13N3O4/c1-6(7-2-3-7)13-10-9(11(15)16)4-8(5-12-10)14(17)18/h4-7H,2-3H2,1H3,(H,12,13)(H,15,16)
InChIKeyNWAPRJBXHNUYGO-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
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-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046842
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 106190136
2-amino-N-(1-cyclopropylethyl)-5-nitropyridine-3-carboxamide
CID 113373704
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046856
N-(1-cyclopropylethyl)-5-methyl-3-nitropyridin-2-amine
CID 66280695
4-(1-cyclopropylethylamino)-6-methylpyridine-3-carboxylic acid
CID 81233057
2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid
CID 114046863
2-amino-N-(1-cyclobutylethyl)-5-nitropyridine-3-carboxamide
CID 104599380
2-amino-N-(1-cyclohexylethyl)-5-nitropyridine-3-carboxamide
CID 104589465
2-[2-(dimethylamino)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 98016555
N-(1-cyclopentylethyl)-5-methyl-3-nitropyridin-2-amine
CID 66278957

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid (CID 114046682) is 2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid is CC(Nc1ncc([N+](=O)[O-])cc1C(=O)O)C1CC1.
What is the InChIKey of 2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid?
The InChIKey is NWAPRJBXHNUYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-6(7-2-3-7)13-10-9(11(15)16)4-8(5-12-10)14(17)18/h4-7H,2-3H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid?
2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 114046682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).