1-bromo-3-propoxypropan-1-ol

C6H13BrO2 — CID 173449819

IUPAC1-bromo-3-propoxypropan-1-ol
SMILESCCCOCCC(O)Br
InChIInChI=1S/C6H13BrO2/c1-2-4-9-5-3-6(7)8/h6,8H,2-5H2,1H3
InChIKeyNFCRCMFEQHRUSC-UHFFFAOYSA-N
MW197.07 g/mol
LogP1.52
Rot. Bonds5

About 1-bromo-3-propoxypropan-1-ol

1-bromo-3-propoxypropan-1-ol (PubChem CID 173449819) has the molecular formula C6H13BrO2 and a molecular weight of 197.07 g/mol. Its IUPAC name is 1-bromo-3-propoxypropan-1-ol.

Molecular Properties

Compound Name1-bromo-3-propoxypropan-1-ol
PubChem CID173449819
Molecular FormulaC6H13BrO2
Molecular Weight197.07 g/mol
Exact Mass196.01
IUPAC Name1-bromo-3-propoxypropan-1-ol
SMILESCCCOCCC(O)Br
InChIInChI=1S/C6H13BrO2/c1-2-4-9-5-3-6(7)8/h6,8H,2-5H2,1H3
InChIKeyNFCRCMFEQHRUSC-UHFFFAOYSA-N
XLogP1.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.07
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propoxypropan-1-ol?
The IUPAC name of 1-bromo-3-propoxypropan-1-ol (CID 173449819) is 1-bromo-3-propoxypropan-1-ol.
What is the SMILES notation for 1-bromo-3-propoxypropan-1-ol?
The canonical SMILES for 1-bromo-3-propoxypropan-1-ol is CCCOCCC(O)Br.
What is the InChIKey of 1-bromo-3-propoxypropan-1-ol?
The InChIKey is NFCRCMFEQHRUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO2/c1-2-4-9-5-3-6(7)8/h6,8H,2-5H2,1H3.
What are the key properties of 1-bromo-3-propoxypropan-1-ol?
1-bromo-3-propoxypropan-1-ol has a molecular weight of 197.07 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propoxypropan-1-ol is sourced from PubChem (CID 173449819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).