6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid

C12H17ClN2O3 — CID 114093876

IUPAC6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid
SMILESCC(C)CC(CO)Nc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-7(2)5-8(6-16)14-11-9(12(17)18)3-4-10(13)15-11/h3-4,7-8,16H,5-6H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyBUNZRNHMTRXXAK-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.25
Rot. Bonds6

About 6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid

6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid (PubChem CID 114093876) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid
PubChem CID114093876
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid
SMILESCC(C)CC(CO)Nc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-7(2)5-8(6-16)14-11-9(12(17)18)3-4-10(13)15-11/h3-4,7-8,16H,5-6H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyBUNZRNHMTRXXAK-UHFFFAOYSA-N
XLogP2.25
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid (CID 114093876) is 6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid is CC(C)CC(CO)Nc1nc(Cl)ccc1C(=O)O.
What is the InChIKey of 6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid?
The InChIKey is BUNZRNHMTRXXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-7(2)5-8(6-16)14-11-9(12(17)18)3-4-10(13)15-11/h3-4,7-8,16H,5-6H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid?
6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid has a molecular weight of 272.73 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 114093876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).