1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene

C12H12BrCl — CID 65176319

IUPAC1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene
SMILESClC1C=C(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C12H12BrCl/c13-11-3-1-2-9(7-11)6-10-4-5-12(14)8-10/h1-3,7-8,12H,4-6H2
InChIKeyFNOZURDFZLIGFG-UHFFFAOYSA-N
MW271.58 g/mol
LogP4.32
Rot. Bonds2

About 1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene

1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene (PubChem CID 65176319) has the molecular formula C12H12BrCl and a molecular weight of 271.58 g/mol. Its IUPAC name is 1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene
PubChem CID65176319
Molecular FormulaC12H12BrCl
Molecular Weight271.58 g/mol
Exact Mass269.98
IUPAC Name1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene
SMILESClC1C=C(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C12H12BrCl/c13-11-3-1-2-9(7-11)6-10-4-5-12(14)8-10/h1-3,7-8,12H,4-6H2
InChIKeyFNOZURDFZLIGFG-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.58
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-dichloro-2-[(3-chlorocyclopenten-1-yl)methyl]benzene
CID 65174071
2-bromo-1-[(3-chlorocyclopenten-1-yl)methyl]-4-fluorobenzene
CID 65176426
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene
CID 107888317
1-[(3-bromophenyl)methyl]-3-chloropyrrolidine
CID 63387822
8-[(3-bromophenyl)methyl]-3-chloro-8-azabicyclo[3.2.1]octane
CID 63762034
1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]benzene
CID 64910118
2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine
CID 66293895
1-[(3-chlorocyclohexen-1-yl)methyl]-3,5-dimethylbenzene
CID 65177498
2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470645
1-[(3-bromophenyl)methyl]-4-methylcyclohexan-1-amine
CID 60799051
1-bromo-3-(cyclopropylsulfonylmethyl)benzene
CID 163343010
trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine
CID 51041024

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene?
The IUPAC name of 1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene (CID 65176319) is 1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene.
What is the SMILES notation for 1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene?
The canonical SMILES for 1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene is ClC1C=C(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene?
The InChIKey is FNOZURDFZLIGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl/c13-11-3-1-2-9(7-11)6-10-4-5-12(14)8-10/h1-3,7-8,12H,4-6H2.
What are the key properties of 1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene?
1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene has a molecular weight of 271.58 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(3-chlorocyclopenten-1-yl)methyl]benzene is sourced from PubChem (CID 65176319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).