1-(2H-tetrazol-5-yl)propane-1,2-dione

C4H4N4O2 — CID 131977054

IUPAC1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCC(=O)C(=O)c1nn[nH]n1
InChIInChI=1S/C4H4N4O2/c1-2(9)3(10)4-5-7-8-6-4/h1H3,(H,5,6,7,8)
InChIKeyHWXOBKFURNXCON-UHFFFAOYSA-N
MW140.10 g/mol
LogP-1.03
Rot. Bonds2

About 1-(2H-tetrazol-5-yl)propane-1,2-dione

1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 131977054) has the molecular formula C4H4N4O2 and a molecular weight of 140.10 g/mol. Its IUPAC name is 1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID131977054
Molecular FormulaC4H4N4O2
Molecular Weight140.10 g/mol
Exact Mass140.03
IUPAC Name1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCC(=O)C(=O)c1nn[nH]n1
InChIInChI=1S/C4H4N4O2/c1-2(9)3(10)4-5-7-8-6-4/h1H3,(H,5,6,7,8)
InChIKeyHWXOBKFURNXCON-UHFFFAOYSA-N
XLogP-1.03
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.10
LogP ≤ 5-1.03
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

1-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
CID 11804706
1-(2H-Tetrazol-5-yl)-2-propanone
CID 15209014
2,2-dimethyl-1-(2H-tetrazol-5-yl)propan-1-one
CID 283976
2-methyl-1-(2H-tetrazol-5-yl)propan-1-one
CID 53996970
1-(1H-1,2,3,4-tetrazol-5-yl)propan-1-one
CID 58432616
1-(2H-tetrazol-5-yl)butan-2-one
CID 67725109
3-methyl-3-(2H-tetrazol-5-yl)butan-2-one
CID 142910389
molecular hydrogen;1-(2H-tetrazol-5-yl)propan-2-one
CID 143630465
ethane;1-(2H-tetrazol-5-yl)ethanone
CID 144859129
ethane;1-(2H-tetrazol-5-yl)ethanone
CID 145003587
ethane;1-(2H-tetrazol-5-yl)propan-2-one
CID 156809476
methane;1-(2H-tetrazol-5-yl)propan-2-one
CID 159373133

Frequently Asked Questions

What is the IUPAC name of 1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 131977054) is 1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 1-(2H-tetrazol-5-yl)propane-1,2-dione is CC(=O)C(=O)c1nn[nH]n1.
What is the InChIKey of 1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is HWXOBKFURNXCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O2/c1-2(9)3(10)4-5-7-8-6-4/h1H3,(H,5,6,7,8).
What are the key properties of 1-(2H-tetrazol-5-yl)propane-1,2-dione?
1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 140.10 g/mol, XLogP of -1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 131977054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).