bromomethylbenzene;ethyl formate

C10H13BrO2 — CID 160682480

IUPACbromomethylbenzene;ethyl formate
SMILESBrCc1ccccc1.CCOC=O
InChIInChI=1S/C7H7Br.C3H6O2/c8-6-7-4-2-1-3-5-7;1-2-5-3-4/h1-5H,6H2;3H,2H2,1H3
InChIKeyROIDBXPAZGYKRF-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.76
Rot. Bonds3

About bromomethylbenzene;ethyl formate

bromomethylbenzene;ethyl formate (PubChem CID 160682480) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is bromomethylbenzene;ethyl formate.

Molecular Properties

Compound Namebromomethylbenzene;ethyl formate
PubChem CID160682480
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Namebromomethylbenzene;ethyl formate
SMILESBrCc1ccccc1.CCOC=O
InChIInChI=1S/C7H7Br.C3H6O2/c8-6-7-4-2-1-3-5-7;1-2-5-3-4/h1-5H,6H2;3H,2H2,1H3
InChIKeyROIDBXPAZGYKRF-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethylbenzene;ethyl formate
CID 123765960
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CID 174903391
ethyl formate;2-methylbutan-2-ylbenzene
CID 174608198
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CID 174516093
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CID 157176611

Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;ethyl formate?
The IUPAC name of bromomethylbenzene;ethyl formate (CID 160682480) is bromomethylbenzene;ethyl formate.
What is the SMILES notation for bromomethylbenzene;ethyl formate?
The canonical SMILES for bromomethylbenzene;ethyl formate is BrCc1ccccc1.CCOC=O.
What is the InChIKey of bromomethylbenzene;ethyl formate?
The InChIKey is ROIDBXPAZGYKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br.C3H6O2/c8-6-7-4-2-1-3-5-7;1-2-5-3-4/h1-5H,6H2;3H,2H2,1H3.
What are the key properties of bromomethylbenzene;ethyl formate?
bromomethylbenzene;ethyl formate has a molecular weight of 245.12 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;ethyl formate is sourced from PubChem (CID 160682480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).