(propan-2-ylamino) pyridine-3-carboxylate

C9H12N2O2 — CID 144881639

IUPAC(propan-2-ylamino) pyridine-3-carboxylate
SMILESCC(C)NOC(=O)c1cccnc1
InChIInChI=1S/C9H12N2O2/c1-7(2)11-13-9(12)8-4-3-5-10-6-8/h3-7,11H,1-2H3
InChIKeyLZPPEYRLCFTLGD-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.15
Rot. Bonds3

About (propan-2-ylamino) pyridine-3-carboxylate

(propan-2-ylamino) pyridine-3-carboxylate (PubChem CID 144881639) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (propan-2-ylamino) pyridine-3-carboxylate.

Molecular Properties

Compound Name(propan-2-ylamino) pyridine-3-carboxylate
PubChem CID144881639
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(propan-2-ylamino) pyridine-3-carboxylate
SMILESCC(C)NOC(=O)c1cccnc1
InChIInChI=1S/C9H12N2O2/c1-7(2)11-13-9(12)8-4-3-5-10-6-8/h3-7,11H,1-2H3
InChIKeyLZPPEYRLCFTLGD-UHFFFAOYSA-N
XLogP1.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hydrazinyl pyridine-3-carboxylate
CID 22603598
(111C)methyl pyridine-3-carboxylate
CID 11309537
CID 22254315
CID 22254315
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
methylsulfanyl pyridine-3-carboxylate
CID 143338769
N-(propan-2-yloxymethyl)pyridine-3-carboxamide
CID 3794279
hydroxycarbamoyl pyridine-3-carboxylate
CID 91185669
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 2355110
[(2R)-1-anilino-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413930
N-propan-2-yloxypyridine-3-carboxamide;hydrochloride
CID 3028390

Frequently Asked Questions

What is the IUPAC name of (propan-2-ylamino) pyridine-3-carboxylate?
The IUPAC name of (propan-2-ylamino) pyridine-3-carboxylate (CID 144881639) is (propan-2-ylamino) pyridine-3-carboxylate.
What is the SMILES notation for (propan-2-ylamino) pyridine-3-carboxylate?
The canonical SMILES for (propan-2-ylamino) pyridine-3-carboxylate is CC(C)NOC(=O)c1cccnc1.
What is the InChIKey of (propan-2-ylamino) pyridine-3-carboxylate?
The InChIKey is LZPPEYRLCFTLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7(2)11-13-9(12)8-4-3-5-10-6-8/h3-7,11H,1-2H3.
What are the key properties of (propan-2-ylamino) pyridine-3-carboxylate?
(propan-2-ylamino) pyridine-3-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylamino) pyridine-3-carboxylate is sourced from PubChem (CID 144881639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).