1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide

C13H13N3O2 — CID 154750773

IUPAC1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(=O)n(CCCC#N)c1
InChIInChI=1S/C13H13N3O2/c1-2-8-15-13(18)11-5-6-12(17)16(10-11)9-4-3-7-14/h1,5-6,10H,3-4,8-9H2,(H,15,18)
InChIKeyITWAJHHTWIEJNW-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.52
Rot. Bonds5

About 1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide

1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 154750773) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID154750773
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(=O)n(CCCC#N)c1
InChIInChI=1S/C13H13N3O2/c1-2-8-15-13(18)11-5-6-12(17)16(10-11)9-4-3-7-14/h1,5-6,10H,3-4,8-9H2,(H,15,18)
InChIKeyITWAJHHTWIEJNW-UHFFFAOYSA-N
XLogP0.52
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide (CID 154750773) is 1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide is C#CCNC(=O)c1ccc(=O)n(CCCC#N)c1.
What is the InChIKey of 1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is ITWAJHHTWIEJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-8-15-13(18)11-5-6-12(17)16(10-11)9-4-3-7-14/h1,5-6,10H,3-4,8-9H2,(H,15,18).
What are the key properties of 1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide?
1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 243.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanopropyl)-6-oxo-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 154750773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).