3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione

C7H10N4O2 — CID 131977055

IUPAC3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione
SMILESCC(C)(C)C(=O)C(=O)c1nn[nH]n1
InChIInChI=1S/C7H10N4O2/c1-7(2,3)5(13)4(12)6-8-10-11-9-6/h1-3H3,(H,8,9,10,11)
InChIKeyVWQLJMCHVIIHFU-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.00
Rot. Bonds2

About 3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione

3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione (PubChem CID 131977055) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione
PubChem CID131977055
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione
SMILESCC(C)(C)C(=O)C(=O)c1nn[nH]n1
InChIInChI=1S/C7H10N4O2/c1-7(2,3)5(13)4(12)6-8-10-11-9-6/h1-3H3,(H,8,9,10,11)
InChIKeyVWQLJMCHVIIHFU-UHFFFAOYSA-N
XLogP-0.00
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one
CID 11367221
2,2-dimethyl-1-(2H-tetrazol-5-yl)propan-1-one
CID 283976
3-methyl-1-(2H-tetrazol-5-yl)butan-2-one
CID 23540423
2-(2H-tetrazol-5-yl)pentan-3-one
CID 58062083
4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one
CID 58128998
2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentan-3-one
CID 58961047
3,3-dimethyl-4-(2H-tetrazol-5-yl)butan-2-one
CID 69535156
2-methyl-2-(2H-tetrazol-5-yl)pentan-3-one
CID 89112241
4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-3-one
CID 137429439
3-methyl-3-(2H-tetrazol-5-yl)butan-2-one
CID 142910389
ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one
CID 143632829
3-methyl-1-(2H-tetrazol-5-yl)butan-1-one
CID 146890267

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione (CID 131977055) is 3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione is CC(C)(C)C(=O)C(=O)c1nn[nH]n1.
What is the InChIKey of 3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione?
The InChIKey is VWQLJMCHVIIHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-7(2,3)5(13)4(12)6-8-10-11-9-6/h1-3H3,(H,8,9,10,11).
What are the key properties of 3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione?
3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione has a molecular weight of 182.18 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione is sourced from PubChem (CID 131977055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).