2,4-dibromo-1-heptoxybenzene

C13H18Br2O — CID 101293515

IUPAC2,4-dibromo-1-heptoxybenzene
SMILESCCCCCCCOc1ccc(Br)cc1Br
InChIInChI=1S/C13H18Br2O/c1-2-3-4-5-6-9-16-13-8-7-11(14)10-12(13)15/h7-8,10H,2-6,9H2,1H3
InChIKeyFDQHNFHVVGAPJU-UHFFFAOYSA-N
MW350.09 g/mol
LogP5.56
Rot. Bonds7

About 2,4-dibromo-1-heptoxybenzene

2,4-dibromo-1-heptoxybenzene (PubChem CID 101293515) has the molecular formula C13H18Br2O and a molecular weight of 350.09 g/mol. Its IUPAC name is 2,4-dibromo-1-heptoxybenzene.

Molecular Properties

Compound Name2,4-dibromo-1-heptoxybenzene
PubChem CID101293515
Molecular FormulaC13H18Br2O
Molecular Weight350.09 g/mol
Exact Mass347.97
IUPAC Name2,4-dibromo-1-heptoxybenzene
SMILESCCCCCCCOc1ccc(Br)cc1Br
InChIInChI=1S/C13H18Br2O/c1-2-3-4-5-6-9-16-13-8-7-11(14)10-12(13)15/h7-8,10H,2-6,9H2,1H3
InChIKeyFDQHNFHVVGAPJU-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.09
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4-dibromo-1-heptoxybenzene 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

2,4-dibromo-1-octoxybenzene
CID 101293529
2,4-dibromo-1-(5-chloropentoxy)benzene
CID 64718438
5-bromo-2-hexoxyaniline
CID 28994958
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
(5-bromo-2-octoxyphenyl)methanol
CID 3459846
(5-bromo-2-decoxyphenyl)methanamine
CID 63499328
4-bromo-1,2-dibutoxybenzene
CID 10870333
3-bromo-4-octoxybenzonitrile
CID 82797429
5-bromo-2-nonoxybenzoic acid
CID 43129492
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
(3-bromo-4-pentoxyphenyl)methanamine
CID 63047212

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-1-heptoxybenzene?
The IUPAC name of 2,4-dibromo-1-heptoxybenzene (CID 101293515) is 2,4-dibromo-1-heptoxybenzene.
What is the SMILES notation for 2,4-dibromo-1-heptoxybenzene?
The canonical SMILES for 2,4-dibromo-1-heptoxybenzene is CCCCCCCOc1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-1-heptoxybenzene?
The InChIKey is FDQHNFHVVGAPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2O/c1-2-3-4-5-6-9-16-13-8-7-11(14)10-12(13)15/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 2,4-dibromo-1-heptoxybenzene?
2,4-dibromo-1-heptoxybenzene has a molecular weight of 350.09 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1-heptoxybenzene is sourced from PubChem (CID 101293515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).