7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one

C9H6BrNO2 — CID 14042916

IUPAC7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one
SMILESCc1nc2cccc(Br)c(=O)c2o1
InChIInChI=1S/C9H6BrNO2/c1-5-11-7-4-2-3-6(10)8(12)9(7)13-5/h2-4H,1H3
InChIKeyGZDRKNCUWTZDNL-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.26
Rot. Bonds

About 7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one

7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one (PubChem CID 14042916) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one.

Molecular Properties

Compound Name7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one
PubChem CID14042916
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one
SMILESCc1nc2cccc(Br)c(=O)c2o1
InChIInChI=1S/C9H6BrNO2/c1-5-11-7-4-2-3-6(10)8(12)9(7)13-5/h2-4H,1H3
InChIKeyGZDRKNCUWTZDNL-UHFFFAOYSA-N
XLogP2.26
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-1,3-benzoxazol-7-yl)-2-oxoacetic acid
CID 117293084
2,7-dimethyl-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
CID 118531010
trimethyl-[methyl-(2-methyl-1,3-benzoxazol-7-yl)-trimethylsilyloxysilyl]oxysilane
CID 140856852
1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea
CID 110356755
5-bromo-3,4-dimethylxanthen-9-one
CID 59287847
7-bromo-1,3-benzoxazole-2-carbaldehyde
CID 53408473
7-bromo-2-fluoro-1,3-benzoxazole
CID 131072299
3-(2-methyl-1,3-benzoxazol-7-yl)propan-1-ol
CID 117282272
5-bromo-2-chloro-N-(2-methyl-1,3-benzoxazol-7-yl)benzamide
CID 110417913
ethyl 2-(2-methyl-1,3-benzoxazol-7-yl)-2-oxoacetate
CID 117337566
ethyl 7-bromo-1,3-benzoxazole-2-carboxylate
CID 130133419
2-methyl-7-phenylthiopyrano[2,3-g][1,3]benzoxazol-9-one
CID 121366012

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one?
The IUPAC name of 7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one (CID 14042916) is 7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one.
What is the SMILES notation for 7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one?
The canonical SMILES for 7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one is Cc1nc2cccc(Br)c(=O)c2o1.
What is the InChIKey of 7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one?
The InChIKey is GZDRKNCUWTZDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c1-5-11-7-4-2-3-6(10)8(12)9(7)13-5/h2-4H,1H3.
What are the key properties of 7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one?
7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one has a molecular weight of 240.06 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one is sourced from PubChem (CID 14042916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).