1,3-dichloro-5-(trimethoxymethyl)benzene;ethane

C12H18Cl2O3 — CID 156791864

IUPAC1,3-dichloro-5-(trimethoxymethyl)benzene;ethane
SMILESCC.COC(OC)(OC)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H12Cl2O3.C2H6/c1-13-10(14-2,15-3)7-4-8(11)6-9(12)5-7;1-2/h4-6H,1-3H3;1-2H3
InChIKeyNBXAHMHCVHEZQS-UHFFFAOYSA-N
MW281.18 g/mol
LogP4.07
Rot. Bonds4

About 1,3-dichloro-5-(trimethoxymethyl)benzene;ethane

1,3-dichloro-5-(trimethoxymethyl)benzene;ethane (PubChem CID 156791864) has the molecular formula C12H18Cl2O3 and a molecular weight of 281.18 g/mol. Its IUPAC name is 1,3-dichloro-5-(trimethoxymethyl)benzene;ethane.

Molecular Properties

Compound Name1,3-dichloro-5-(trimethoxymethyl)benzene;ethane
PubChem CID156791864
Molecular FormulaC12H18Cl2O3
Molecular Weight281.18 g/mol
Exact Mass280.06
IUPAC Name1,3-dichloro-5-(trimethoxymethyl)benzene;ethane
SMILESCC.COC(OC)(OC)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H12Cl2O3.C2H6/c1-13-10(14-2,15-3)7-4-8(11)6-9(12)5-7;1-2/h4-6H,1-3H3;1-2H3
InChIKeyNBXAHMHCVHEZQS-UHFFFAOYSA-N
XLogP4.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,3-dichloro-5-(trimethoxymethyl)benzene;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(trimethoxymethyl)benzene;ethane?
The IUPAC name of 1,3-dichloro-5-(trimethoxymethyl)benzene;ethane (CID 156791864) is 1,3-dichloro-5-(trimethoxymethyl)benzene;ethane.
What is the SMILES notation for 1,3-dichloro-5-(trimethoxymethyl)benzene;ethane?
The canonical SMILES for 1,3-dichloro-5-(trimethoxymethyl)benzene;ethane is CC.COC(OC)(OC)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1,3-dichloro-5-(trimethoxymethyl)benzene;ethane?
The InChIKey is NBXAHMHCVHEZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O3.C2H6/c1-13-10(14-2,15-3)7-4-8(11)6-9(12)5-7;1-2/h4-6H,1-3H3;1-2H3.
What are the key properties of 1,3-dichloro-5-(trimethoxymethyl)benzene;ethane?
1,3-dichloro-5-(trimethoxymethyl)benzene;ethane has a molecular weight of 281.18 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(trimethoxymethyl)benzene;ethane is sourced from PubChem (CID 156791864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).