2-chloro-3-methoxy-1,4,5-trimethylbenzene

C10H13ClO — CID 116964887

IUPAC2-chloro-3-methoxy-1,4,5-trimethylbenzene
SMILESCOc1c(C)c(C)cc(C)c1Cl
InChIInChI=1S/C10H13ClO/c1-6-5-7(2)9(11)10(12-4)8(6)3/h5H,1-4H3
InChIKeyXWKUKSKEEYNTFT-UHFFFAOYSA-N
MW184.67 g/mol
LogP3.27
Rot. Bonds1

About 2-chloro-3-methoxy-1,4,5-trimethylbenzene

2-chloro-3-methoxy-1,4,5-trimethylbenzene (PubChem CID 116964887) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is 2-chloro-3-methoxy-1,4,5-trimethylbenzene.

Molecular Properties

Compound Name2-chloro-3-methoxy-1,4,5-trimethylbenzene
PubChem CID116964887
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name2-chloro-3-methoxy-1,4,5-trimethylbenzene
SMILESCOc1c(C)c(C)cc(C)c1Cl
InChIInChI=1S/C10H13ClO/c1-6-5-7(2)9(11)10(12-4)8(6)3/h5H,1-4H3
InChIKeyXWKUKSKEEYNTFT-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-1,4,5-trimethylbenzene?
The IUPAC name of 2-chloro-3-methoxy-1,4,5-trimethylbenzene (CID 116964887) is 2-chloro-3-methoxy-1,4,5-trimethylbenzene.
What is the SMILES notation for 2-chloro-3-methoxy-1,4,5-trimethylbenzene?
The canonical SMILES for 2-chloro-3-methoxy-1,4,5-trimethylbenzene is COc1c(C)c(C)cc(C)c1Cl.
What is the InChIKey of 2-chloro-3-methoxy-1,4,5-trimethylbenzene?
The InChIKey is XWKUKSKEEYNTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO/c1-6-5-7(2)9(11)10(12-4)8(6)3/h5H,1-4H3.
What are the key properties of 2-chloro-3-methoxy-1,4,5-trimethylbenzene?
2-chloro-3-methoxy-1,4,5-trimethylbenzene has a molecular weight of 184.67 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-1,4,5-trimethylbenzene is sourced from PubChem (CID 116964887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).