methyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate

C13H16N2O2 — CID 115875701

IUPACmethyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC2CC=CC2)nc1C
InChIInChI=1S/C13H16N2O2/c1-9-11(13(16)17-2)7-8-12(14-9)15-10-5-3-4-6-10/h3-4,7-8,10H,5-6H2,1-2H3,(H,14,15)
InChIKeySNBVTVFOCPSHIC-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.31
Rot. Bonds3

About methyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate

methyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate (PubChem CID 115875701) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate
PubChem CID115875701
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC2CC=CC2)nc1C
InChIInChI=1S/C13H16N2O2/c1-9-11(13(16)17-2)7-8-12(14-9)15-10-5-3-4-6-10/h3-4,7-8,10H,5-6H2,1-2H3,(H,14,15)
InChIKeySNBVTVFOCPSHIC-UHFFFAOYSA-N
XLogP2.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate (CID 115875701) is methyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate is COC(=O)c1ccc(NC2CC=CC2)nc1C.
What is the InChIKey of methyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate?
The InChIKey is SNBVTVFOCPSHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-11(13(16)17-2)7-8-12(14-9)15-10-5-3-4-6-10/h3-4,7-8,10H,5-6H2,1-2H3,(H,14,15).
What are the key properties of methyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate?
methyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cyclopent-3-en-1-ylamino)-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 115875701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).