1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone

C8H12N4O — CID 107047335

IUPAC1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCn1nnc(CC(=O)C2(C)CC2)n1
InChIInChI=1S/C8H12N4O/c1-8(3-4-8)6(13)5-7-9-11-12(2)10-7/h3-5H2,1-2H3
InChIKeyMZMZRHAFTWOMLQ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.12
Rot. Bonds3

About 1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone

1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone (PubChem CID 107047335) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone
PubChem CID107047335
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCn1nnc(CC(=O)C2(C)CC2)n1
InChIInChI=1S/C8H12N4O/c1-8(3-4-8)6(13)5-7-9-11-12(2)10-7/h3-5H2,1-2H3
InChIKeyMZMZRHAFTWOMLQ-UHFFFAOYSA-N
XLogP0.12
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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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Related Compounds

1-Cyclopropyl-2-(2-methyltetrazol-5-yl)ethanone
CID 11378701
3,3-Dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one
CID 11816240
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
3-[(2-Methyltetrazol-5-yl)methyl]pentan-2-one
CID 107044510
1-Cyclopropyl-3-(2-methyltetrazol-5-yl)propan-1-one
CID 107044538
2-Methyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044540
1-[1-[(2-Methyltetrazol-5-yl)methyl]cyclopropyl]ethanone
CID 107044560
4-Methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107046864
3-Methyl-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107046868
1-(2-Methyltetrazol-5-yl)pentan-2-one
CID 107046890

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone?
The IUPAC name of 1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone (CID 107047335) is 1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone.
What is the SMILES notation for 1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone?
The canonical SMILES for 1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone is Cn1nnc(CC(=O)C2(C)CC2)n1.
What is the InChIKey of 1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone?
The InChIKey is MZMZRHAFTWOMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-8(3-4-8)6(13)5-7-9-11-12(2)10-7/h3-5H2,1-2H3.
What are the key properties of 1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone?
1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone has a molecular weight of 180.21 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone is sourced from PubChem (CID 107047335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).