1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene

C13H17ClO3 — CID 81358770

IUPAC1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C2CC2CCl)c(OC)c1OC
InChIInChI=1S/C13H17ClO3/c1-15-11-5-4-9(10-6-8(10)7-14)12(16-2)13(11)17-3/h4-5,8,10H,6-7H2,1-3H3
InChIKeyDWAXBIISCLTNOK-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.05
Rot. Bonds5

About 1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene

1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene (PubChem CID 81358770) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene
PubChem CID81358770
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C2CC2CCl)c(OC)c1OC
InChIInChI=1S/C13H17ClO3/c1-15-11-5-4-9(10-6-8(10)7-14)12(16-2)13(11)17-3/h4-5,8,10H,6-7H2,1-3H3
InChIKeyDWAXBIISCLTNOK-UHFFFAOYSA-N
XLogP3.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene 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

[(1S,2S)-2-(2,3-dimethoxyphenyl)cyclopropyl]methanamine
CID 94557662
[(1R,2R)-2-(2,3-dimethoxyphenyl)cyclopropyl]methanamine
CID 94557663
1-[(1R,2S)-2-(2,3-dimethoxyphenyl)cyclopropyl]-N-methylmethanamine
CID 94558377
N-[[2-(2-chloro-3,4-dimethoxyphenyl)cyclopropyl]methyl]propan-1-amine
CID 63631896
(1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol
CID 101234280
5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile
CID 81358653
[1-methyl-5-(2,3,4-trimethoxyphenyl)pyrrolidin-3-yl]methanamine
CID 117450281
2-(2,3,4-trimethoxyphenyl)cyclohexane-1-carboxamide
CID 56973896
(1S)-1-[(1S,2R)-2-(2,3-dimethoxyphenyl)cyclopropyl]ethanol
CID 124552585
(1S)-1-[(1S,2R)-2-(2,3-dimethoxyphenyl)cyclopropyl]ethanamine
CID 124550908
(4S)-4-(2-chloro-3,4-dimethoxyphenyl)-1,3-oxazolidin-2-one
CID 171183810
4-fluoro-2-methoxy-1-[2-(2-methylpropyl)cyclopropyl]benzene
CID 122488815

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene (CID 81358770) is 1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene is COc1ccc(C2CC2CCl)c(OC)c1OC.
What is the InChIKey of 1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene?
The InChIKey is DWAXBIISCLTNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-15-11-5-4-9(10-6-8(10)7-14)12(16-2)13(11)17-3/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene?
1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene has a molecular weight of 256.73 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene is sourced from PubChem (CID 81358770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).