4-bromo-1,2-dimethylbenzene;carbon dioxide

C9H9BrO2 — CID 160763403

IUPAC4-bromo-1,2-dimethylbenzene;carbon dioxide
SMILESCc1ccc(Br)cc1C.O=C=O
InChIInChI=1S/C8H9Br.CO2/c1-6-3-4-8(9)5-7(6)2;2-1-3/h3-5H,1-2H3;
InChIKeyRYJGMWLYDSVZBX-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.48
Rot. Bonds

About 4-bromo-1,2-dimethylbenzene;carbon dioxide

4-bromo-1,2-dimethylbenzene;carbon dioxide (PubChem CID 160763403) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 4-bromo-1,2-dimethylbenzene;carbon dioxide.

Molecular Properties

Compound Name4-bromo-1,2-dimethylbenzene;carbon dioxide
PubChem CID160763403
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name4-bromo-1,2-dimethylbenzene;carbon dioxide
SMILESCc1ccc(Br)cc1C.O=C=O
InChIInChI=1S/C8H9Br.CO2/c1-6-3-4-8(9)5-7(6)2;2-1-3/h3-5H,1-2H3;
InChIKeyRYJGMWLYDSVZBX-UHFFFAOYSA-N
XLogP2.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,2-dimethylbenzene;carbon dioxide?
The IUPAC name of 4-bromo-1,2-dimethylbenzene;carbon dioxide (CID 160763403) is 4-bromo-1,2-dimethylbenzene;carbon dioxide.
What is the SMILES notation for 4-bromo-1,2-dimethylbenzene;carbon dioxide?
The canonical SMILES for 4-bromo-1,2-dimethylbenzene;carbon dioxide is Cc1ccc(Br)cc1C.O=C=O.
What is the InChIKey of 4-bromo-1,2-dimethylbenzene;carbon dioxide?
The InChIKey is RYJGMWLYDSVZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br.CO2/c1-6-3-4-8(9)5-7(6)2;2-1-3/h3-5H,1-2H3;.
What are the key properties of 4-bromo-1,2-dimethylbenzene;carbon dioxide?
4-bromo-1,2-dimethylbenzene;carbon dioxide has a molecular weight of 229.07 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-dimethylbenzene;carbon dioxide is sourced from PubChem (CID 160763403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).