1-(3-bromopropyl)-3-chloro-2-methylbenzene

C10H12BrCl — CID 59407894

IUPAC1-(3-bromopropyl)-3-chloro-2-methylbenzene
SMILESCc1c(Cl)cccc1CCCBr
InChIInChI=1S/C10H12BrCl/c1-8-9(5-3-7-11)4-2-6-10(8)12/h2,4,6H,3,5,7H2,1H3
InChIKeyKJIQXKILEPTMEH-UHFFFAOYSA-N
MW247.56 g/mol
LogP3.98
Rot. Bonds3

About 1-(3-bromopropyl)-3-chloro-2-methylbenzene

1-(3-bromopropyl)-3-chloro-2-methylbenzene (PubChem CID 59407894) has the molecular formula C10H12BrCl and a molecular weight of 247.56 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-chloro-2-methylbenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-chloro-2-methylbenzene
PubChem CID59407894
Molecular FormulaC10H12BrCl
Molecular Weight247.56 g/mol
Exact Mass245.98
IUPAC Name1-(3-bromopropyl)-3-chloro-2-methylbenzene
SMILESCc1c(Cl)cccc1CCCBr
InChIInChI=1S/C10H12BrCl/c1-8-9(5-3-7-11)4-2-6-10(8)12/h2,4,6H,3,5,7H2,1H3
InChIKeyKJIQXKILEPTMEH-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.56
LogP ≤ 53.98
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

1-(3-bromopropyl)-2,3-dimethylbenzene
CID 59407640
4-(3-chloro-2-methylphenyl)butan-1-amine
CID 82282104
2-(3-bromopropyl)-1-chloro-3-ethylbenzene
CID 118841377
1-(3-bromopropyl)-3-chloro-2-iodobenzene
CID 118824484
1-(8-bromooctyl)-2-chlorobenzene
CID 18786455
3-(3-bromopropyl)-2-methylbenzenesulfonamide
CID 164925582
2-(3-bromopropyl)-1-chloro-3-iodobenzene
CID 118830271
2-(3-bromopropyl)-6-methylbenzenethiol
CID 130787969
1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene
CID 141314108
1-(3-bromopropyl)-3-ethyl-2-fluorobenzene
CID 166641849
1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene
CID 21327887
bromomethane;1-(3-bromopropyl)-2-iodobenzene
CID 123156710

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-chloro-2-methylbenzene?
The IUPAC name of 1-(3-bromopropyl)-3-chloro-2-methylbenzene (CID 59407894) is 1-(3-bromopropyl)-3-chloro-2-methylbenzene.
What is the SMILES notation for 1-(3-bromopropyl)-3-chloro-2-methylbenzene?
The canonical SMILES for 1-(3-bromopropyl)-3-chloro-2-methylbenzene is Cc1c(Cl)cccc1CCCBr.
What is the InChIKey of 1-(3-bromopropyl)-3-chloro-2-methylbenzene?
The InChIKey is KJIQXKILEPTMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl/c1-8-9(5-3-7-11)4-2-6-10(8)12/h2,4,6H,3,5,7H2,1H3.
What are the key properties of 1-(3-bromopropyl)-3-chloro-2-methylbenzene?
1-(3-bromopropyl)-3-chloro-2-methylbenzene has a molecular weight of 247.56 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-chloro-2-methylbenzene is sourced from PubChem (CID 59407894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).