bromomethylbenzene;methyl formate

C9H11BrO2 — CID 170165460

IUPACbromomethylbenzene;methyl formate
SMILESBrCc1ccccc1.COC=O
InChIInChI=1S/C7H7Br.C2H4O2/c8-6-7-4-2-1-3-5-7;1-4-2-3/h1-5H,6H2;2H,1H3
InChIKeyTUIUKBYCOJTQRV-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.37
Rot. Bonds2

About bromomethylbenzene;methyl formate

bromomethylbenzene;methyl formate (PubChem CID 170165460) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is bromomethylbenzene;methyl formate.

Molecular Properties

Compound Namebromomethylbenzene;methyl formate
PubChem CID170165460
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Namebromomethylbenzene;methyl formate
SMILESBrCc1ccccc1.COC=O
InChIInChI=1S/C7H7Br.C2H4O2/c8-6-7-4-2-1-3-5-7;1-4-2-3/h1-5H,6H2;2H,1H3
InChIKeyTUIUKBYCOJTQRV-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.37
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'}

Analyze bromomethylbenzene;methyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis(bromomethyl)benzene;methyl formate
CID 174958128
1-(bromomethyl)-4-phenylbenzene;methyl formate
CID 175072951
bromomethylbenzene;ethyl formate
CID 160682480
bromomethylbenzene;1-(bromomethyl)-4-methoxybenzene
CID 70390972
ethane;methyl formate;naphthalene
CID 91128100
1,1'-biphenyl;bromomethylbenzene
CID 18398670
bromomethylbenzene;isocyanic acid
CID 87285405
1-(bromomethyl)-4-ethylbenzene;ethylbenzene
CID 157176611
tert-butylbenzene;methyl formate
CID 174802474
1-benzylpyrrolidin-2-one;methyl formate
CID 143754063
bromomethylbenzene;phenol
CID 67440564
bromomethylbenzene;diphenylmethanone
CID 159613438

Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;methyl formate?
The IUPAC name of bromomethylbenzene;methyl formate (CID 170165460) is bromomethylbenzene;methyl formate.
What is the SMILES notation for bromomethylbenzene;methyl formate?
The canonical SMILES for bromomethylbenzene;methyl formate is BrCc1ccccc1.COC=O.
What is the InChIKey of bromomethylbenzene;methyl formate?
The InChIKey is TUIUKBYCOJTQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br.C2H4O2/c8-6-7-4-2-1-3-5-7;1-4-2-3/h1-5H,6H2;2H,1H3.
What are the key properties of bromomethylbenzene;methyl formate?
bromomethylbenzene;methyl formate has a molecular weight of 231.09 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;methyl formate is sourced from PubChem (CID 170165460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).