5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde

C12H14N4O2 — CID 18922516

IUPAC5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde
SMILESCC(C)Oc1ccc(-c2nnn(C)n2)cc1C=O
InChIInChI=1S/C12H14N4O2/c1-8(2)18-11-5-4-9(6-10(11)7-17)12-13-15-16(3)14-12/h4-8H,1-3H3
InChIKeyMYXOHRACTXZAEY-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.48
Rot. Bonds4

About 5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde

5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde (PubChem CID 18922516) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde.

Molecular Properties

Compound Name5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde
PubChem CID18922516
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde
SMILESCC(C)Oc1ccc(-c2nnn(C)n2)cc1C=O
InChIInChI=1S/C12H14N4O2/c1-8(2)18-11-5-4-9(6-10(11)7-17)12-13-15-16(3)14-12/h4-8H,1-3H3
InChIKeyMYXOHRACTXZAEY-UHFFFAOYSA-N
XLogP1.48
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde?
The IUPAC name of 5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde (CID 18922516) is 5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde.
What is the SMILES notation for 5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde?
The canonical SMILES for 5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde is CC(C)Oc1ccc(-c2nnn(C)n2)cc1C=O.
What is the InChIKey of 5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde?
The InChIKey is MYXOHRACTXZAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8(2)18-11-5-4-9(6-10(11)7-17)12-13-15-16(3)14-12/h4-8H,1-3H3.
What are the key properties of 5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde?
5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde has a molecular weight of 246.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyltetrazol-5-yl)-2-propan-2-yloxybenzaldehyde is sourced from PubChem (CID 18922516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).