1-bromopropoxymethylcyclohexane

C10H19BrO — CID 22599123

IUPAC1-bromopropoxymethylcyclohexane
SMILESCCC(Br)OCC1CCCCC1
InChIInChI=1S/C10H19BrO/c1-2-10(11)12-8-9-6-4-3-5-7-9/h9-10H,2-8H2,1H3
InChIKeyNRIYOGHZRSGYPX-UHFFFAOYSA-N
MW235.16 g/mol
LogP3.71
Rot. Bonds4

About 1-bromopropoxymethylcyclohexane

1-bromopropoxymethylcyclohexane (PubChem CID 22599123) has the molecular formula C10H19BrO and a molecular weight of 235.16 g/mol. Its IUPAC name is 1-bromopropoxymethylcyclohexane.

Molecular Properties

Compound Name1-bromopropoxymethylcyclohexane
PubChem CID22599123
Molecular FormulaC10H19BrO
Molecular Weight235.16 g/mol
Exact Mass234.06
IUPAC Name1-bromopropoxymethylcyclohexane
SMILESCCC(Br)OCC1CCCCC1
InChIInChI=1S/C10H19BrO/c1-2-10(11)12-8-9-6-4-3-5-7-9/h9-10H,2-8H2,1H3
InChIKeyNRIYOGHZRSGYPX-UHFFFAOYSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromopropoxymethylcyclohexane?
The IUPAC name of 1-bromopropoxymethylcyclohexane (CID 22599123) is 1-bromopropoxymethylcyclohexane.
What is the SMILES notation for 1-bromopropoxymethylcyclohexane?
The canonical SMILES for 1-bromopropoxymethylcyclohexane is CCC(Br)OCC1CCCCC1.
What is the InChIKey of 1-bromopropoxymethylcyclohexane?
The InChIKey is NRIYOGHZRSGYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO/c1-2-10(11)12-8-9-6-4-3-5-7-9/h9-10H,2-8H2,1H3.
What are the key properties of 1-bromopropoxymethylcyclohexane?
1-bromopropoxymethylcyclohexane has a molecular weight of 235.16 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropoxymethylcyclohexane is sourced from PubChem (CID 22599123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).