1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene

C10H8BrCl — CID 150205278

IUPAC1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene
SMILESCC#Cc1ccc(Br)c(C)c1Cl
InChIInChI=1S/C10H8BrCl/c1-3-4-8-5-6-9(11)7(2)10(8)12/h5-6H,1-2H3
InChIKeyFQISQEPOVXKSPL-UHFFFAOYSA-N
MW243.53 g/mol
LogP3.78
Rot. Bonds

About 1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene

1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene (PubChem CID 150205278) has the molecular formula C10H8BrCl and a molecular weight of 243.53 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene
PubChem CID150205278
Molecular FormulaC10H8BrCl
Molecular Weight243.53 g/mol
Exact Mass241.95
IUPAC Name1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene
SMILESCC#Cc1ccc(Br)c(C)c1Cl
InChIInChI=1S/C10H8BrCl/c1-3-4-8-5-6-9(11)7(2)10(8)12/h5-6H,1-2H3
InChIKeyFQISQEPOVXKSPL-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene?
The IUPAC name of 1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene (CID 150205278) is 1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene.
What is the SMILES notation for 1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene?
The canonical SMILES for 1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene is CC#Cc1ccc(Br)c(C)c1Cl.
What is the InChIKey of 1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene?
The InChIKey is FQISQEPOVXKSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrCl/c1-3-4-8-5-6-9(11)7(2)10(8)12/h5-6H,1-2H3.
What are the key properties of 1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene?
1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene has a molecular weight of 243.53 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-methyl-4-prop-1-ynylbenzene is sourced from PubChem (CID 150205278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).