1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone

C9H9NO — CID 129090686

IUPAC1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone
SMILESCC(=O)C1=NC=C=CC(C)=C1
InChIInChI=1S/C9H9NO/c1-7-4-3-5-10-9(6-7)8(2)11/h4-6H,1-2H3
InChIKeyISSKSMQDYIAOJS-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.65
Rot. Bonds1

About 1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone

1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone (PubChem CID 129090686) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone
PubChem CID129090686
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone
SMILESCC(=O)C1=NC=C=CC(C)=C1
InChIInChI=1S/C9H9NO/c1-7-4-3-5-10-9(6-7)8(2)11/h4-6H,1-2H3
InChIKeyISSKSMQDYIAOJS-UHFFFAOYSA-N
XLogP1.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone?
The IUPAC name of 1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone (CID 129090686) is 1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone?
The canonical SMILES for 1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone is CC(=O)C1=NC=C=CC(C)=C1.
What is the InChIKey of 1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone?
The InChIKey is ISSKSMQDYIAOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-7-4-3-5-10-9(6-7)8(2)11/h4-6H,1-2H3.
What are the key properties of 1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone?
1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone has a molecular weight of 147.18 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone is sourced from PubChem (CID 129090686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).