4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione

C9H14N4O2 — CID 165483878

IUPAC4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione
SMILESCn1nnc(C(=O)CC(=O)C(C)(C)C)n1
InChIInChI=1S/C9H14N4O2/c1-9(2,3)7(15)5-6(14)8-10-12-13(4)11-8/h5H2,1-4H3
InChIKeyVHYMGHUJEFXOBA-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.40
Rot. Bonds3

About 4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione

4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione (PubChem CID 165483878) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione.

Molecular Properties

Compound Name4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione
PubChem CID165483878
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione
SMILESCn1nnc(C(=O)CC(=O)C(C)(C)C)n1
InChIInChI=1S/C9H14N4O2/c1-9(2,3)7(15)5-6(14)8-10-12-13(4)11-8/h5H2,1-4H3
InChIKeyVHYMGHUJEFXOBA-UHFFFAOYSA-N
XLogP0.40
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-4-(2-methyltetrazol-5-yl)butan-2-one
CID 69535159
4,4-Dimethyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044503
4-Methyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044506
4,4-Dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047057
2,2-Dimethyl-6-(2-methyltetrazol-5-yl)hexan-3-one
CID 107054806
4,4-Dimethyl-5-(2-methyltetrazol-5-yl)pentan-2-one
CID 107054816
3,3-Dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107063185
(2-Methyltetrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 130758234
(1-Ethylcyclopropyl)-(2-methyltetrazol-5-yl)methanone
CID 130863372
2-Cyclopropyl-1-(2-methyltetrazol-5-yl)ethanone
CID 130905535
(1-Ethylcyclopentyl)-(2-methyltetrazol-5-yl)methanone
CID 130964888
2-Cyclopropyl-1-(2-methyltetrazol-5-yl)propan-1-one
CID 130992602

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione?
The IUPAC name of 4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione (CID 165483878) is 4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione.
What is the SMILES notation for 4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione?
The canonical SMILES for 4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione is Cn1nnc(C(=O)CC(=O)C(C)(C)C)n1.
What is the InChIKey of 4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione?
The InChIKey is VHYMGHUJEFXOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-9(2,3)7(15)5-6(14)8-10-12-13(4)11-8/h5H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione?
4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione has a molecular weight of 210.24 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentane-1,3-dione is sourced from PubChem (CID 165483878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).