1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene

C12H16Cl2O — CID 103985303

IUPAC1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene
SMILESCOCC(CCl)(CCl)c1ccccc1C
InChIInChI=1S/C12H16Cl2O/c1-10-5-3-4-6-11(10)12(7-13,8-14)9-15-2/h3-6H,7-9H2,1-2H3
InChIKeyXYSTXQOMRCCZHQ-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.36
Rot. Bonds5

About 1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene

1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene (PubChem CID 103985303) has the molecular formula C12H16Cl2O and a molecular weight of 247.16 g/mol. Its IUPAC name is 1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene
PubChem CID103985303
Molecular FormulaC12H16Cl2O
Molecular Weight247.16 g/mol
Exact Mass246.06
IUPAC Name1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene
SMILESCOCC(CCl)(CCl)c1ccccc1C
InChIInChI=1S/C12H16Cl2O/c1-10-5-3-4-6-11(10)12(7-13,8-14)9-15-2/h3-6H,7-9H2,1-2H3
InChIKeyXYSTXQOMRCCZHQ-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene?
The IUPAC name of 1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene (CID 103985303) is 1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene.
What is the SMILES notation for 1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene?
The canonical SMILES for 1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene is COCC(CCl)(CCl)c1ccccc1C.
What is the InChIKey of 1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene?
The InChIKey is XYSTXQOMRCCZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O/c1-10-5-3-4-6-11(10)12(7-13,8-14)9-15-2/h3-6H,7-9H2,1-2H3.
What are the key properties of 1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene?
1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene has a molecular weight of 247.16 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene is sourced from PubChem (CID 103985303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).