1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone

C14H13NO — CID 144936641

IUPAC1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone
SMILESCC(=O)C1=C/N=c2/cc(C)cc/c2=C/C=C\1
InChIInChI=1S/C14H13NO/c1-10-6-7-12-4-3-5-13(11(2)16)9-15-14(12)8-10/h3-9H,1-2H3/b4-3-,5-3-,12-4-,13-5+,13-9+,15-9-,15-14-
InChIKeySZZCFPMCHHOSJU-DTPKZTNDSA-N
MW211.26 g/mol
LogP1.44
Rot. Bonds1

About 1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone

1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone (PubChem CID 144936641) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone
PubChem CID144936641
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone
SMILESCC(=O)C1=C/N=c2/cc(C)cc/c2=C/C=C\1
InChIInChI=1S/C14H13NO/c1-10-6-7-12-4-3-5-13(11(2)16)9-15-14(12)8-10/h3-9H,1-2H3/b4-3-,5-3-,12-4-,13-5+,13-9+,15-9-,15-14-
InChIKeySZZCFPMCHHOSJU-DTPKZTNDSA-N
XLogP1.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzoazepin-4-one
CID 21641559
Cyclohepta[b]pyridin-4-one
CID 91267558
Dibenzazocinone
CID 87490799
2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone
CID 142922885
1-[5-Methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone
CID 162575830
3-Methylindol-5-one
CID 19860584
1-Benzazepin-7-one;hydrochloride
CID 22356005
1-Benzazepin-7-one
CID 22356006
Benzo[d][1]benzazepin-11-one
CID 22390471
1-(2,4-dimethyl-3H-pyridin-3-id-5-yl)ethanone;yttrium
CID 59654139
1-(2-ethyl-4-methyl-3H-pyridin-3-id-5-yl)ethanone;yttrium
CID 59654157
Cyclohepta[f]quinolin-1-one
CID 87785025

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone?
The IUPAC name of 1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone (CID 144936641) is 1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone.
What is the SMILES notation for 1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone?
The canonical SMILES for 1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone is CC(=O)C1=C/N=c2/cc(C)cc/c2=C/C=C\1.
What is the InChIKey of 1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone?
The InChIKey is SZZCFPMCHHOSJU-DTPKZTNDSA-N. The full InChI is InChI=1S/C14H13NO/c1-10-6-7-12-4-3-5-13(11(2)16)9-15-14(12)8-10/h3-9H,1-2H3/b4-3-,5-3-,12-4-,13-5+,13-9+,15-9-,15-14-.
What are the key properties of 1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone?
1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone has a molecular weight of 211.26 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E,6E)-9-methyl-1-benzazocin-3-yl]ethanone is sourced from PubChem (CID 144936641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).