2-methyl-4-(2-methyltetrazol-5-yl)butanal

C7H12N4O — CID 107054812

IUPAC2-methyl-4-(2-methyltetrazol-5-yl)butanal
SMILESCC(C=O)CCc1nnn(C)n1
InChIInChI=1S/C7H12N4O/c1-6(5-12)3-4-7-8-10-11(2)9-7/h5-6H,3-4H2,1-2H3
InChIKeyNSJQBVBYZWYNAP-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.02
Rot. Bonds4

About 2-methyl-4-(2-methyltetrazol-5-yl)butanal

2-methyl-4-(2-methyltetrazol-5-yl)butanal (PubChem CID 107054812) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-methyl-4-(2-methyltetrazol-5-yl)butanal.

Molecular Properties

Compound Name2-methyl-4-(2-methyltetrazol-5-yl)butanal
PubChem CID107054812
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name2-methyl-4-(2-methyltetrazol-5-yl)butanal
SMILESCC(C=O)CCc1nnn(C)n1
InChIInChI=1S/C7H12N4O/c1-6(5-12)3-4-7-8-10-11(2)9-7/h5-6H,3-4H2,1-2H3
InChIKeyNSJQBVBYZWYNAP-UHFFFAOYSA-N
XLogP-0.02
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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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Related Compounds

2-(2-Methyltetrazol-5-yl)-3-oxopentanal
CID 87879529
(4S)-4-(2H-tetrazol-5-yl)pentanal
CID 88884093
2-methyl-4-(2H-tetrazol-5-yl)pentanal
CID 137418779
4-(2H-tetrazol-5-yl)pentanal
CID 155444826
2-Cyclopropyl-3-(2-methyltetrazol-5-yl)propanal
CID 175249609
3-(2-Methyltetrazol-5-yl)propanal
CID 107053630
4-(2-Methyltetrazol-5-yl)butanal
CID 107054796
4-Methyl-5-(2-methyltetrazol-5-yl)pentan-2-one
CID 107054814
4-(2-Methyltetrazol-5-yl)pentan-2-one
CID 127004725
1-[(2-methyl-2H-1,2,3,4-tetrazol-5-yl)methyl]cyclobutane-1-carbaldehyde
CID 130743565
2-Methyl-3-(2-methyltetrazol-5-yl)propanal
CID 130905784
2,2-dimethyl-3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)propanal
CID 131093305

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methyltetrazol-5-yl)butanal?
The IUPAC name of 2-methyl-4-(2-methyltetrazol-5-yl)butanal (CID 107054812) is 2-methyl-4-(2-methyltetrazol-5-yl)butanal.
What is the SMILES notation for 2-methyl-4-(2-methyltetrazol-5-yl)butanal?
The canonical SMILES for 2-methyl-4-(2-methyltetrazol-5-yl)butanal is CC(C=O)CCc1nnn(C)n1.
What is the InChIKey of 2-methyl-4-(2-methyltetrazol-5-yl)butanal?
The InChIKey is NSJQBVBYZWYNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-6(5-12)3-4-7-8-10-11(2)9-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-methyl-4-(2-methyltetrazol-5-yl)butanal?
2-methyl-4-(2-methyltetrazol-5-yl)butanal has a molecular weight of 168.20 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methyltetrazol-5-yl)butanal is sourced from PubChem (CID 107054812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).