3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile

C12H17N5O — CID 107057371

IUPAC3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile
SMILESCn1nnc(CC2(C#N)CCCC(C)(C)C2=O)n1
InChIInChI=1S/C12H17N5O/c1-11(2)5-4-6-12(8-13,10(11)18)7-9-14-16-17(3)15-9/h4-7H2,1-3H3
InChIKeyHSJODPKPQYNPQL-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.04
Rot. Bonds2

About 3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile

3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile (PubChem CID 107057371) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile
PubChem CID107057371
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile
SMILESCn1nnc(CC2(C#N)CCCC(C)(C)C2=O)n1
InChIInChI=1S/C12H17N5O/c1-11(2)5-4-6-12(8-13,10(11)18)7-9-14-16-17(3)15-9/h4-7H2,1-3H3
InChIKeyHSJODPKPQYNPQL-UHFFFAOYSA-N
XLogP1.04
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile (CID 107057371) is 3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile is Cn1nnc(CC2(C#N)CCCC(C)(C)C2=O)n1.
What is the InChIKey of 3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile?
The InChIKey is HSJODPKPQYNPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-11(2)5-4-6-12(8-13,10(11)18)7-9-14-16-17(3)15-9/h4-7H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile?
3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 107057371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).