2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal

C7H12N4O — CID 131093305

IUPAC2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal
SMILESCn1nnc(CC(C)(C)C=O)n1
InChIInChI=1S/C7H12N4O/c1-7(2,5-12)4-6-8-10-11(3)9-6/h5H,4H2,1-3H3
InChIKeyLKNAHISFSLJENM-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.02
Rot. Bonds3

About 2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal

2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal (PubChem CID 131093305) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal
PubChem CID131093305
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal
SMILESCn1nnc(CC(C)(C)C=O)n1
InChIInChI=1S/C7H12N4O/c1-7(2,5-12)4-6-8-10-11(3)9-6/h5H,4H2,1-3H3
InChIKeyLKNAHISFSLJENM-UHFFFAOYSA-N
XLogP-0.02
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal?
The IUPAC name of 2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal (CID 131093305) is 2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal.
What is the SMILES notation for 2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal?
The canonical SMILES for 2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal is Cn1nnc(CC(C)(C)C=O)n1.
What is the InChIKey of 2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal?
The InChIKey is LKNAHISFSLJENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-7(2,5-12)4-6-8-10-11(3)9-6/h5H,4H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal?
2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal has a molecular weight of 168.20 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanal is sourced from PubChem (CID 131093305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).