1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione

C15H17NO3 — CID 62024351

IUPAC1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione
SMILESCc1ccccc1C(=O)CN1C(=O)CCCCC1=O
InChIInChI=1S/C15H17NO3/c1-11-6-2-3-7-12(11)13(17)10-16-14(18)8-4-5-9-15(16)19/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyOVSISXRGQYYNCB-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.11
Rot. Bonds3

About 1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione

1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione (PubChem CID 62024351) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione
PubChem CID62024351
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione
SMILESCc1ccccc1C(=O)CN1C(=O)CCCCC1=O
InChIInChI=1S/C15H17NO3/c1-11-6-2-3-7-12(11)13(17)10-16-14(18)8-4-5-9-15(16)19/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyOVSISXRGQYYNCB-UHFFFAOYSA-N
XLogP2.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methylphenyl)-2-oxoethyl]azocan-2-one
CID 62019552
3,4-dimethyl-1-[2-(2-methylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 79181540
3-[2-(2-methylphenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 47056760
4-[2-(2-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 62024634
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione
CID 62024167
1-(2-methylbenzoyl)azepan-2-one
CID 175288999
1-[2-(2-methylphenyl)-2-oxoethyl]pyridin-2-one
CID 62018988
1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione
CID 62023043
1-phenacylpyrrolidine-2,5-dione
CID 717114
5-ethyl-5-methyl-3-[2-(2-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 62024810
1-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]piperidine-2,6-dione
CID 62024881
3-[2-(2-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-one
CID 62025083

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione?
The IUPAC name of 1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione (CID 62024351) is 1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione is Cc1ccccc1C(=O)CN1C(=O)CCCCC1=O.
What is the InChIKey of 1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione?
The InChIKey is OVSISXRGQYYNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11-6-2-3-7-12(11)13(17)10-16-14(18)8-4-5-9-15(16)19/h2-3,6-7H,4-5,8-10H2,1H3.
What are the key properties of 1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione?
1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione has a molecular weight of 259.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione is sourced from PubChem (CID 62024351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).