1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile

C10H13N5O — CID 107057313

IUPAC1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile
SMILESCn1nnc(CC2(C#N)CCCCC2=O)n1
InChIInChI=1S/C10H13N5O/c1-15-13-9(12-14-15)6-10(7-11)5-3-2-4-8(10)16/h2-6H2,1H3
InChIKeyBSARHNPGCRTNOF-UHFFFAOYSA-N
MW219.25 g/mol
LogP0.41
Rot. Bonds2

About 1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile

1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile (PubChem CID 107057313) has the molecular formula C10H13N5O and a molecular weight of 219.25 g/mol. Its IUPAC name is 1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile
PubChem CID107057313
Molecular FormulaC10H13N5O
Molecular Weight219.25 g/mol
Exact Mass219.11
IUPAC Name1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile
SMILESCn1nnc(CC2(C#N)CCCCC2=O)n1
InChIInChI=1S/C10H13N5O/c1-15-13-9(12-14-15)6-10(7-11)5-3-2-4-8(10)16/h2-6H2,1H3
InChIKeyBSARHNPGCRTNOF-UHFFFAOYSA-N
XLogP0.41
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile (CID 107057313) is 1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile is Cn1nnc(CC2(C#N)CCCCC2=O)n1.
What is the InChIKey of 1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile?
The InChIKey is BSARHNPGCRTNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O/c1-15-13-9(12-14-15)6-10(7-11)5-3-2-4-8(10)16/h2-6H2,1H3.
What are the key properties of 1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile?
1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile has a molecular weight of 219.25 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 107057313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).