1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene

C12H13Cl3O2 — CID 106929887

IUPAC1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene
SMILESClCc1cc(Cl)cc(Cl)c1OCOCC1CC1
InChIInChI=1S/C12H13Cl3O2/c13-5-9-3-10(14)4-11(15)12(9)17-7-16-6-8-1-2-8/h3-4,8H,1-2,5-7H2
InChIKeyBJZSSQBYXJQNRV-UHFFFAOYSA-N
MW295.59 g/mol
LogP4.50
Rot. Bonds6

About 1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene

1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene (PubChem CID 106929887) has the molecular formula C12H13Cl3O2 and a molecular weight of 295.59 g/mol. Its IUPAC name is 1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene.

Molecular Properties

Compound Name1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene
PubChem CID106929887
Molecular FormulaC12H13Cl3O2
Molecular Weight295.59 g/mol
Exact Mass294.00
IUPAC Name1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene
SMILESClCc1cc(Cl)cc(Cl)c1OCOCC1CC1
InChIInChI=1S/C12H13Cl3O2/c13-5-9-3-10(14)4-11(15)12(9)17-7-16-6-8-1-2-8/h3-4,8H,1-2,5-7H2
InChIKeyBJZSSQBYXJQNRV-UHFFFAOYSA-N
XLogP4.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.59
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]oxane
CID 62385711
1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene
CID 65458771
N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine
CID 106929446
1,5-dichloro-3-(chloromethyl)-2-(3-ethoxypropoxy)benzene
CID 65175655
1-[3,5-dichloro-2-(cyclopropylmethoxy)phenyl]propan-2-amine;hydrochloride
CID 170894134
5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-1,3-dimethoxybenzene
CID 106929889
1-chloro-4-(cyclopropylmethoxymethoxy)benzene
CID 106931199
1-bromo-3,5-dichloro-2-(cyclopropylmethoxy)benzene
CID 171366277
2-[3,5-dichloro-2-(cyclobutylmethoxy)phenyl]ethanamine
CID 65459079
1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene
CID 107745625
4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile
CID 43516336
2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene
CID 106929904

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene?
The IUPAC name of 1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene (CID 106929887) is 1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene.
What is the SMILES notation for 1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene?
The canonical SMILES for 1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene is ClCc1cc(Cl)cc(Cl)c1OCOCC1CC1.
What is the InChIKey of 1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene?
The InChIKey is BJZSSQBYXJQNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O2/c13-5-9-3-10(14)4-11(15)12(9)17-7-16-6-8-1-2-8/h3-4,8H,1-2,5-7H2.
What are the key properties of 1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene?
1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene has a molecular weight of 295.59 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene is sourced from PubChem (CID 106929887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).