1-chloro-3,4,5-trimethoxy-2-methylbenzene

C10H13ClO3 — CID 19093027

IUPAC1-chloro-3,4,5-trimethoxy-2-methylbenzene
SMILESCOc1cc(Cl)c(C)c(OC)c1OC
InChIInChI=1S/C10H13ClO3/c1-6-7(11)5-8(12-2)10(14-4)9(6)13-3/h5H,1-4H3
InChIKeyNEAKVYRBJMNNJH-UHFFFAOYSA-N
MW216.66 g/mol
LogP2.67
Rot. Bonds3

About 1-chloro-3,4,5-trimethoxy-2-methylbenzene

1-chloro-3,4,5-trimethoxy-2-methylbenzene (PubChem CID 19093027) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is 1-chloro-3,4,5-trimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-3,4,5-trimethoxy-2-methylbenzene
PubChem CID19093027
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name1-chloro-3,4,5-trimethoxy-2-methylbenzene
SMILESCOc1cc(Cl)c(C)c(OC)c1OC
InChIInChI=1S/C10H13ClO3/c1-6-7(11)5-8(12-2)10(14-4)9(6)13-3/h5H,1-4H3
InChIKeyNEAKVYRBJMNNJH-UHFFFAOYSA-N
XLogP2.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,4,5-trimethoxy-2-methylbenzene?
The IUPAC name of 1-chloro-3,4,5-trimethoxy-2-methylbenzene (CID 19093027) is 1-chloro-3,4,5-trimethoxy-2-methylbenzene.
What is the SMILES notation for 1-chloro-3,4,5-trimethoxy-2-methylbenzene?
The canonical SMILES for 1-chloro-3,4,5-trimethoxy-2-methylbenzene is COc1cc(Cl)c(C)c(OC)c1OC.
What is the InChIKey of 1-chloro-3,4,5-trimethoxy-2-methylbenzene?
The InChIKey is NEAKVYRBJMNNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-6-7(11)5-8(12-2)10(14-4)9(6)13-3/h5H,1-4H3.
What are the key properties of 1-chloro-3,4,5-trimethoxy-2-methylbenzene?
1-chloro-3,4,5-trimethoxy-2-methylbenzene has a molecular weight of 216.66 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,4,5-trimethoxy-2-methylbenzene is sourced from PubChem (CID 19093027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).