3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile

C12H15N3 — CID 176701926

IUPAC3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile
SMILESCC(C)c1cnc2c(c1)CN(C#N)CC2
InChIInChI=1S/C12H15N3/c1-9(2)10-5-11-7-15(8-13)4-3-12(11)14-6-10/h5-6,9H,3-4,7H2,1-2H3
InChIKeyINHLFHXYYZLUTE-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.04
Rot. Bonds1

About 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile

3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile (PubChem CID 176701926) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile.

Molecular Properties

Compound Name3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile
PubChem CID176701926
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile
SMILESCC(C)c1cnc2c(c1)CN(C#N)CC2
InChIInChI=1S/C12H15N3/c1-9(2)10-5-11-7-15(8-13)4-3-12(11)14-6-10/h5-6,9H,3-4,7H2,1-2H3
InChIKeyINHLFHXYYZLUTE-UHFFFAOYSA-N
XLogP2.04
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile?
The IUPAC name of 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile (CID 176701926) is 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile.
What is the SMILES notation for 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile?
The canonical SMILES for 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile is CC(C)c1cnc2c(c1)CN(C#N)CC2.
What is the InChIKey of 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile?
The InChIKey is INHLFHXYYZLUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-9(2)10-5-11-7-15(8-13)4-3-12(11)14-6-10/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile?
3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonitrile is sourced from PubChem (CID 176701926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).