1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene

C12H13Br3O2 — CID 107745625

IUPAC1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene
SMILESBrCc1cc(Br)c(OCOCC2CC2)c(Br)c1
InChIInChI=1S/C12H13Br3O2/c13-5-9-3-10(14)12(11(15)4-9)17-7-16-6-8-1-2-8/h3-4,8H,1-2,5-7H2
InChIKeySOEIEJKUAYQPIA-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.87
Rot. Bonds6

About 1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene

1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene (PubChem CID 107745625) has the molecular formula C12H13Br3O2 and a molecular weight of 428.95 g/mol. Its IUPAC name is 1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene
PubChem CID107745625
Molecular FormulaC12H13Br3O2
Molecular Weight428.95 g/mol
Exact Mass425.85
IUPAC Name1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene
SMILESBrCc1cc(Br)c(OCOCC2CC2)c(Br)c1
InChIInChI=1S/C12H13Br3O2/c13-5-9-3-10(14)12(11(15)4-9)17-7-16-6-8-1-2-8/h3-4,8H,1-2,5-7H2
InChIKeySOEIEJKUAYQPIA-UHFFFAOYSA-N
XLogP4.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.87
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'}

Analyze 1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)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

1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine
CID 107741896
1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene
CID 106929890
3,5-dibromo-4-(cyclopropylmethoxymethoxy)benzaldehyde
CID 107738292
1,3-dibromo-5-(bromomethyl)-2-(ethoxymethoxy)benzene
CID 107745815
[3-bromo-4-(cyclopropylmethoxymethoxy)phenyl]methanol
CID 106929795
5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-1,3-dimethoxybenzene
CID 106929889
5-(bromomethyl)-2-(cyclopropylmethoxy)-1,3-difluorobenzene
CID 79887966
1-bromo-5-(bromomethyl)-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63535191
3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde
CID 106929617
1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene
CID 65459224
[4-(cyclopropylmethoxymethoxy)-3,5-difluorophenyl]methanol
CID 106929822
1-[4-(cyclopropylmethoxymethoxy)-3,5-dimethoxyphenyl]-N-methylmethanamine
CID 106929200

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene?
The IUPAC name of 1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene (CID 107745625) is 1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene.
What is the SMILES notation for 1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene?
The canonical SMILES for 1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene is BrCc1cc(Br)c(OCOCC2CC2)c(Br)c1.
What is the InChIKey of 1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene?
The InChIKey is SOEIEJKUAYQPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3O2/c13-5-9-3-10(14)12(11(15)4-9)17-7-16-6-8-1-2-8/h3-4,8H,1-2,5-7H2.
What are the key properties of 1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene?
1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene has a molecular weight of 428.95 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene is sourced from PubChem (CID 107745625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).