2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene

C13H16BrClO — CID 104546471

IUPAC2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1C(Br)C(C)C1CC1
InChIInChI=1S/C13H16BrClO/c1-8(9-3-4-9)13(14)11-7-10(15)5-6-12(11)16-2/h5-9,13H,3-4H2,1-2H3
InChIKeyQKFZIIGSDYUOAW-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.83
Rot. Bonds4

About 2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene

2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene (PubChem CID 104546471) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene.

Molecular Properties

Compound Name2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene
PubChem CID104546471
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1C(Br)C(C)C1CC1
InChIInChI=1S/C13H16BrClO/c1-8(9-3-4-9)13(14)11-7-10(15)5-6-12(11)16-2/h5-9,13H,3-4H2,1-2H3
InChIKeyQKFZIIGSDYUOAW-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-bromo-2-cyclopropylpropyl)-1,4-dimethoxybenzene
CID 83149195
4-bromo-2-(1-bromo-2-cyclopropylpropyl)-1-methoxybenzene
CID 83148078
2-[bromo(cyclopentyl)methyl]-4-chloro-1-methoxybenzene
CID 104546446
(5-chloro-2-methoxyphenyl)-cycloheptylmethanamine
CID 65399712
3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane
CID 104546565
(5-chloro-2-methoxyphenyl)-cyclooctylmethanol
CID 80603904
(1S,2R)-2-amino-2-(5-chloro-2-methoxyphenyl)-1-cyclopropylethanol
CID 171265620
2-(5-chloro-2-methoxyphenyl)-2-cyclopentylacetonitrile
CID 79019427
2-bromo-1-(5-chloro-2-methoxyphenyl)propan-1-ol
CID 116863294
2-[bromo-(2-methylcyclopentyl)methyl]-4-chloro-1-methoxybenzene
CID 107182621
1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol
CID 105092179
2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 104546339

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene?
The IUPAC name of 2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene (CID 104546471) is 2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene.
What is the SMILES notation for 2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene?
The canonical SMILES for 2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene is COc1ccc(Cl)cc1C(Br)C(C)C1CC1.
What is the InChIKey of 2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene?
The InChIKey is QKFZIIGSDYUOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c1-8(9-3-4-9)13(14)11-7-10(15)5-6-12(11)16-2/h5-9,13H,3-4H2,1-2H3.
What are the key properties of 2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene?
2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene has a molecular weight of 303.63 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene is sourced from PubChem (CID 104546471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).