1-(azocin-2-yl)ethanone

C9H9NO — CID 91417784

IUPAC1-(azocin-2-yl)ethanone
SMILESCC(=O)/C1=N/C=CC=CC=C1
InChIInChI=1S/C9H9NO/c1-8(11)9-6-4-2-3-5-7-10-9/h2-7H,1H3/b3-2?,4-2?,5-3?,6-4?,7-5?,9-6?,10-7?,10-9+
InChIKeyBMTQKFFGLBYTDM-HVDBHLDVSA-N
MW147.18 g/mol
LogP1.66
Rot. Bonds1

About 1-(azocin-2-yl)ethanone

1-(azocin-2-yl)ethanone (PubChem CID 91417784) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-(azocin-2-yl)ethanone.

Molecular Properties

Compound Name1-(azocin-2-yl)ethanone
PubChem CID91417784
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name1-(azocin-2-yl)ethanone
SMILESCC(=O)/C1=N/C=CC=CC=C1
InChIInChI=1S/C9H9NO/c1-8(11)9-6-4-2-3-5-7-10-9/h2-7H,1H3/b3-2?,4-2?,5-3?,6-4?,7-5?,9-6?,10-7?,10-9+
InChIKeyBMTQKFFGLBYTDM-HVDBHLDVSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(4-Methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone
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CID 129090702
3-Ethenylimino-5-methylhex-4-en-2-one
CID 129090965
1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone
CID 129091110
(4Z)-3-ethenyliminohepta-4,6-dien-2-one
CID 137469965
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CID 142401863
(4Z)-3-methyliminohepta-4,6-dien-2-one;propane
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Frequently Asked Questions

What is the IUPAC name of 1-(azocin-2-yl)ethanone?
The IUPAC name of 1-(azocin-2-yl)ethanone (CID 91417784) is 1-(azocin-2-yl)ethanone.
What is the SMILES notation for 1-(azocin-2-yl)ethanone?
The canonical SMILES for 1-(azocin-2-yl)ethanone is CC(=O)/C1=N/C=CC=CC=C1.
What is the InChIKey of 1-(azocin-2-yl)ethanone?
The InChIKey is BMTQKFFGLBYTDM-HVDBHLDVSA-N. The full InChI is InChI=1S/C9H9NO/c1-8(11)9-6-4-2-3-5-7-10-9/h2-7H,1H3/b3-2?,4-2?,5-3?,6-4?,7-5?,9-6?,10-7?,10-9+.
What are the key properties of 1-(azocin-2-yl)ethanone?
1-(azocin-2-yl)ethanone has a molecular weight of 147.18 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocin-2-yl)ethanone is sourced from PubChem (CID 91417784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).