6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid

C13H17N3O4 — CID 114403907

IUPAC6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid
SMILESCC(C)CN(c1nc(C(=O)O)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H17N3O4/c1-8(2)7-15(9-3-4-9)12-11(16(19)20)6-5-10(14-12)13(17)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyPEFGOBRNHVRDAM-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.31
Rot. Bonds6

About 6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid

6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid (PubChem CID 114403907) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid
PubChem CID114403907
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid
SMILESCC(C)CN(c1nc(C(=O)O)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H17N3O4/c1-8(2)7-15(9-3-4-9)12-11(16(19)20)6-5-10(14-12)13(17)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyPEFGOBRNHVRDAM-UHFFFAOYSA-N
XLogP2.31
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.31
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

6-[ethyl(piperidin-4-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403758
6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
CID 114404154
6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404042
6-[2-[cyclopropyl(methyl)amino]ethoxy]-5-nitropyridine-2-carboxylic acid
CID 102739947
6-(N-methylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403394
6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid
CID 114403164
6-[4-(1-hydroxyethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 106836186
6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404059
6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid
CID 67420399
5-amino-6-[cyclopentyl(2-methylpropyl)amino]pyridine-2-carboxamide
CID 114407077
6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81448193
(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid
CID 135151898

Frequently Asked Questions

What is the IUPAC name of 6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid (CID 114403907) is 6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid is CC(C)CN(c1nc(C(=O)O)ccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid?
The InChIKey is PEFGOBRNHVRDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(2)7-15(9-3-4-9)12-11(16(19)20)6-5-10(14-12)13(17)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid?
6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114403907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).