1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one

C8H12N4O — CID 107047339

IUPAC1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one
SMILESCn1nnc(CC(=O)CC2CC2)n1
InChIInChI=1S/C8H12N4O/c1-12-10-8(9-11-12)5-7(13)4-6-2-3-6/h6H,2-5H2,1H3
InChIKeyCJEUTMWQZJXBNJ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.12
Rot. Bonds4

About 1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one

1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one (PubChem CID 107047339) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one
PubChem CID107047339
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one
SMILESCn1nnc(CC(=O)CC2CC2)n1
InChIInChI=1S/C8H12N4O/c1-12-10-8(9-11-12)5-7(13)4-6-2-3-6/h6H,2-5H2,1H3
InChIKeyCJEUTMWQZJXBNJ-UHFFFAOYSA-N
XLogP0.12
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one?
The IUPAC name of 1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one (CID 107047339) is 1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one is Cn1nnc(CC(=O)CC2CC2)n1.
What is the InChIKey of 1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one?
The InChIKey is CJEUTMWQZJXBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-12-10-8(9-11-12)5-7(13)4-6-2-3-6/h6H,2-5H2,1H3.
What are the key properties of 1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one?
1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one has a molecular weight of 180.21 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-one is sourced from PubChem (CID 107047339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).