1-chloro-3-(2,2-dimethoxyethyl)benzene

C10H13ClO2 — CID 14817334

IUPAC1-chloro-3-(2,2-dimethoxyethyl)benzene
SMILESCOC(Cc1cccc(Cl)c1)OC
InChIInChI=1S/C10H13ClO2/c1-12-10(13-2)7-8-4-3-5-9(11)6-8/h3-6,10H,7H2,1-2H3
InChIKeyHXFDKNFRSDFQDE-UHFFFAOYSA-N
MW200.66 g/mol
LogP2.50
Rot. Bonds4

About 1-chloro-3-(2,2-dimethoxyethyl)benzene

1-chloro-3-(2,2-dimethoxyethyl)benzene (PubChem CID 14817334) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is 1-chloro-3-(2,2-dimethoxyethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(2,2-dimethoxyethyl)benzene
PubChem CID14817334
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name1-chloro-3-(2,2-dimethoxyethyl)benzene
SMILESCOC(Cc1cccc(Cl)c1)OC
InChIInChI=1S/C10H13ClO2/c1-12-10(13-2)7-8-4-3-5-9(11)6-8/h3-6,10H,7H2,1-2H3
InChIKeyHXFDKNFRSDFQDE-UHFFFAOYSA-N
XLogP2.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-3-(2,2-dimethoxyethyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

Phenyl acetaldehyde dimethyl acetal
CID 60995
m-Chlorophenethylic alcohol
CID 78856
4-Chlorobenzaldehyde dimethyl acetal
CID 520661
1-Chloro-4-(diethoxymethyl)benzene
CID 326160
2-(4-Chlorophenyl)ethyl acetate
CID 303102
1-Chloro-3-(trimethoxymethyl)benzene
CID 61803212
1-Chloro-2-(diethoxymethyl)benzene
CID 598076
1-Chloro-4-(1,3-dioxolan-2-ylmethyl)benzene
CID 2757492
Phenethyl alcohol, m-chloro-, acetate
CID 141834
2-(2-Chlorophenyl)ethyl acetate
CID 346173
Formic acid, 2-(4-chlorophenyl)ethyl ester
CID 54499814
1-Chloro-3-(5-methoxypentyl)benzene
CID 177647358

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,2-dimethoxyethyl)benzene?
The IUPAC name of 1-chloro-3-(2,2-dimethoxyethyl)benzene (CID 14817334) is 1-chloro-3-(2,2-dimethoxyethyl)benzene.
What is the SMILES notation for 1-chloro-3-(2,2-dimethoxyethyl)benzene?
The canonical SMILES for 1-chloro-3-(2,2-dimethoxyethyl)benzene is COC(Cc1cccc(Cl)c1)OC.
What is the InChIKey of 1-chloro-3-(2,2-dimethoxyethyl)benzene?
The InChIKey is HXFDKNFRSDFQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-12-10(13-2)7-8-4-3-5-9(11)6-8/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-chloro-3-(2,2-dimethoxyethyl)benzene?
1-chloro-3-(2,2-dimethoxyethyl)benzene has a molecular weight of 200.66 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,2-dimethoxyethyl)benzene is sourced from PubChem (CID 14817334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).