1,3-dibromo-2-hexoxybenzene

C12H16Br2O — CID 101293505

IUPAC1,3-dibromo-2-hexoxybenzene
SMILESCCCCCCOc1c(Br)cccc1Br
InChIInChI=1S/C12H16Br2O/c1-2-3-4-5-9-15-12-10(13)7-6-8-11(12)14/h6-8H,2-5,9H2,1H3
InChIKeyRODRRWVCDYLXOJ-UHFFFAOYSA-N
MW336.07 g/mol
LogP5.17
Rot. Bonds6

About 1,3-dibromo-2-hexoxybenzene

1,3-dibromo-2-hexoxybenzene (PubChem CID 101293505) has the molecular formula C12H16Br2O and a molecular weight of 336.07 g/mol. Its IUPAC name is 1,3-dibromo-2-hexoxybenzene.

Molecular Properties

Compound Name1,3-dibromo-2-hexoxybenzene
PubChem CID101293505
Molecular FormulaC12H16Br2O
Molecular Weight336.07 g/mol
Exact Mass333.96
IUPAC Name1,3-dibromo-2-hexoxybenzene
SMILESCCCCCCOc1c(Br)cccc1Br
InChIInChI=1S/C12H16Br2O/c1-2-3-4-5-9-15-12-10(13)7-6-8-11(12)14/h6-8H,2-5,9H2,1H3
InChIKeyRODRRWVCDYLXOJ-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.07
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-2-decoxyphenyl)methanamine
CID 63500475
2-(3-bromo-2-decoxyphenyl)ethanamine
CID 63421842
2-(3-bromo-2-nonoxyphenyl)ethanamine
CID 63421758
1-(3-bromo-2-octoxyphenyl)propan-2-amine
CID 63421974
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993
1,2,3-tridodecoxybenzene
CID 11308140
2-decoxy-1,3-dimethylbenzene
CID 83057478
1,2,3-trihexadecoxybenzene
CID 15518170
N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487238
9,10-dioctoxyanthracene
CID 21304201
3-bromo-2-butoxybenzaldehyde
CID 61390829
1-chloro-3-(chloromethyl)-2-nonoxybenzene
CID 112613503

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-hexoxybenzene?
The IUPAC name of 1,3-dibromo-2-hexoxybenzene (CID 101293505) is 1,3-dibromo-2-hexoxybenzene.
What is the SMILES notation for 1,3-dibromo-2-hexoxybenzene?
The canonical SMILES for 1,3-dibromo-2-hexoxybenzene is CCCCCCOc1c(Br)cccc1Br.
What is the InChIKey of 1,3-dibromo-2-hexoxybenzene?
The InChIKey is RODRRWVCDYLXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O/c1-2-3-4-5-9-15-12-10(13)7-6-8-11(12)14/h6-8H,2-5,9H2,1H3.
What are the key properties of 1,3-dibromo-2-hexoxybenzene?
1,3-dibromo-2-hexoxybenzene has a molecular weight of 336.07 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-hexoxybenzene is sourced from PubChem (CID 101293505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).