1-[(3-bromophenyl)methyl]azepane-2,7-dione

C13H14BrNO2 — CID 60976376

IUPAC1-[(3-bromophenyl)methyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C13H14BrNO2/c14-11-5-3-4-10(8-11)9-15-12(16)6-1-2-7-13(15)17/h3-5,8H,1-2,6-7,9H2
InChIKeyJRVWTDCZQLYHGD-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.88
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]azepane-2,7-dione

1-[(3-bromophenyl)methyl]azepane-2,7-dione (PubChem CID 60976376) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]azepane-2,7-dione
PubChem CID60976376
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name1-[(3-bromophenyl)methyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C13H14BrNO2/c14-11-5-3-4-10(8-11)9-15-12(16)6-1-2-7-13(15)17/h3-5,8H,1-2,6-7,9H2
InChIKeyJRVWTDCZQLYHGD-UHFFFAOYSA-N
XLogP2.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
8-[(3-bromophenyl)methyl]-8-azaspiro[4.5]decane-7,9-dione
CID 60976541
1-[(3-bromophenyl)methyl]pyrrole-2,5-dione
CID 60976377
1-[(3-chlorophenyl)methyl]piperidine-2,6-dione
CID 82129732
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
1-[4-(3-bromophenyl)butyl]pyrrolidine-2,5-dione
CID 53342176
3-[(3-bromophenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 47094861
1-[(3-bromophenyl)methyl]imidazolidine-2,4,5-trione
CID 61410415
2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione
CID 60774167
1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione
CID 140694659
5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 84609544
2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydroindazol-3-amine
CID 65353287

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]azepane-2,7-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]azepane-2,7-dione (CID 60976376) is 1-[(3-bromophenyl)methyl]azepane-2,7-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]azepane-2,7-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]azepane-2,7-dione is O=C1CCCCC(=O)N1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]azepane-2,7-dione?
The InChIKey is JRVWTDCZQLYHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-11-5-3-4-10(8-11)9-15-12(16)6-1-2-7-13(15)17/h3-5,8H,1-2,6-7,9H2.
What are the key properties of 1-[(3-bromophenyl)methyl]azepane-2,7-dione?
1-[(3-bromophenyl)methyl]azepane-2,7-dione has a molecular weight of 296.16 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]azepane-2,7-dione is sourced from PubChem (CID 60976376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).