2-(2-methyltetrazol-5-yl)-3-oxopentanal

C7H10N4O2 — CID 87879529

IUPAC2-(2-methyltetrazol-5-yl)-3-oxopentanal
SMILESCCC(=O)C(C=O)c1nnn(C)n1
InChIInChI=1S/C7H10N4O2/c1-3-6(13)5(4-12)7-8-10-11(2)9-7/h4-5H,3H2,1-2H3
InChIKeyBWCZREOWHBMIHM-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.53
Rot. Bonds4

About 2-(2-methyltetrazol-5-yl)-3-oxopentanal

2-(2-methyltetrazol-5-yl)-3-oxopentanal (PubChem CID 87879529) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-(2-methyltetrazol-5-yl)-3-oxopentanal.

Molecular Properties

Compound Name2-(2-methyltetrazol-5-yl)-3-oxopentanal
PubChem CID87879529
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name2-(2-methyltetrazol-5-yl)-3-oxopentanal
SMILESCCC(=O)C(C=O)c1nnn(C)n1
InChIInChI=1S/C7H10N4O2/c1-3-6(13)5(4-12)7-8-10-11(2)9-7/h4-5H,3H2,1-2H3
InChIKeyBWCZREOWHBMIHM-UHFFFAOYSA-N
XLogP-0.53
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyltetrazol-5-yl)-3-oxopentanal?
The IUPAC name of 2-(2-methyltetrazol-5-yl)-3-oxopentanal (CID 87879529) is 2-(2-methyltetrazol-5-yl)-3-oxopentanal.
What is the SMILES notation for 2-(2-methyltetrazol-5-yl)-3-oxopentanal?
The canonical SMILES for 2-(2-methyltetrazol-5-yl)-3-oxopentanal is CCC(=O)C(C=O)c1nnn(C)n1.
What is the InChIKey of 2-(2-methyltetrazol-5-yl)-3-oxopentanal?
The InChIKey is BWCZREOWHBMIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-3-6(13)5(4-12)7-8-10-11(2)9-7/h4-5H,3H2,1-2H3.
What are the key properties of 2-(2-methyltetrazol-5-yl)-3-oxopentanal?
2-(2-methyltetrazol-5-yl)-3-oxopentanal has a molecular weight of 182.18 g/mol, XLogP of -0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyltetrazol-5-yl)-3-oxopentanal is sourced from PubChem (CID 87879529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).