1-(bromomethyl)-3-propan-2-ylbenzene

C10H13Br — CID 53415769

IUPAC1-(bromomethyl)-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(CBr)c1
InChIInChI=1S/C10H13Br/c1-8(2)10-5-3-4-9(6-10)7-11/h3-6,8H,7H2,1-2H3
InChIKeyGYFDUIHVBNYYFE-UHFFFAOYSA-N
MW213.12 g/mol
LogP3.70
Rot. Bonds2

About 1-(bromomethyl)-3-propan-2-ylbenzene

1-(bromomethyl)-3-propan-2-ylbenzene (PubChem CID 53415769) has the molecular formula C10H13Br and a molecular weight of 213.12 g/mol. Its IUPAC name is 1-(bromomethyl)-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-propan-2-ylbenzene
PubChem CID53415769
Molecular FormulaC10H13Br
Molecular Weight213.12 g/mol
Exact Mass212.02
IUPAC Name1-(bromomethyl)-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(CBr)c1
InChIInChI=1S/C10H13Br/c1-8(2)10-5-3-4-9(6-10)7-11/h3-6,8H,7H2,1-2H3
InChIKeyGYFDUIHVBNYYFE-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.12
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

M-Xylene
CID 7929
P-Cymene
CID 7463
Cumene
CID 7406
1,2,3-Trimethylbenzene
CID 10686
1,3-Diethylbenzene
CID 8864
Isobutylbenzene
CID 10870
M-Cymene
CID 10812
1-Ethenyl-3-methylbenzene
CID 7529
3-Ethyltoluene
CID 12100
O-Cymene
CID 10703
Phenethyl bromide
CID 7666
Benzyl Bromide
CID 7498

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-propan-2-ylbenzene?
The IUPAC name of 1-(bromomethyl)-3-propan-2-ylbenzene (CID 53415769) is 1-(bromomethyl)-3-propan-2-ylbenzene.
What is the SMILES notation for 1-(bromomethyl)-3-propan-2-ylbenzene?
The canonical SMILES for 1-(bromomethyl)-3-propan-2-ylbenzene is CC(C)c1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-propan-2-ylbenzene?
The InChIKey is GYFDUIHVBNYYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br/c1-8(2)10-5-3-4-9(6-10)7-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(bromomethyl)-3-propan-2-ylbenzene?
1-(bromomethyl)-3-propan-2-ylbenzene has a molecular weight of 213.12 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-propan-2-ylbenzene is sourced from PubChem (CID 53415769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).