1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile

C16H16N6O — CID 154769811

IUPAC1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile
SMILESCCCCn1nnnc1Cn1c(=O)ccc2cc(C#N)ccc21
InChIInChI=1S/C16H16N6O/c1-2-3-8-22-15(18-19-20-22)11-21-14-6-4-12(10-17)9-13(14)5-7-16(21)23/h4-7,9H,2-3,8,11H2,1H3
InChIKeyVMJSDAZOEDTFIE-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.71
Rot. Bonds5

About 1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile

1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile (PubChem CID 154769811) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile
PubChem CID154769811
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile
SMILESCCCCn1nnnc1Cn1c(=O)ccc2cc(C#N)ccc21
InChIInChI=1S/C16H16N6O/c1-2-3-8-22-15(18-19-20-22)11-21-14-6-4-12(10-17)9-13(14)5-7-16(21)23/h4-7,9H,2-3,8,11H2,1H3
InChIKeyVMJSDAZOEDTFIE-UHFFFAOYSA-N
XLogP1.71
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile (CID 154769811) is 1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile is CCCCn1nnnc1Cn1c(=O)ccc2cc(C#N)ccc21.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile?
The InChIKey is VMJSDAZOEDTFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-2-3-8-22-15(18-19-20-22)11-21-14-6-4-12(10-17)9-13(14)5-7-16(21)23/h4-7,9H,2-3,8,11H2,1H3.
What are the key properties of 1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile?
1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile has a molecular weight of 308.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)methyl]-2-oxoquinoline-6-carbonitrile is sourced from PubChem (CID 154769811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).