3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal

C13H11BrO2 — CID 117447356

IUPAC3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal
SMILESO=CCCc1c(O)ccc2cc(Br)ccc12
InChIInChI=1S/C13H11BrO2/c14-10-4-5-11-9(8-10)3-6-13(16)12(11)2-1-7-15/h3-8,16H,1-2H2
InChIKeyYEVCRGCWQHDEEW-UHFFFAOYSA-N
MW279.13 g/mol
LogP3.44
Rot. Bonds3

About 3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal

3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal (PubChem CID 117447356) has the molecular formula C13H11BrO2 and a molecular weight of 279.13 g/mol. Its IUPAC name is 3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal.

Molecular Properties

Compound Name3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal
PubChem CID117447356
Molecular FormulaC13H11BrO2
Molecular Weight279.13 g/mol
Exact Mass277.99
IUPAC Name3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal
SMILESO=CCCc1c(O)ccc2cc(Br)ccc12
InChIInChI=1S/C13H11BrO2/c14-10-4-5-11-9(8-10)3-6-13(16)12(11)2-1-7-15/h3-8,16H,1-2H2
InChIKeyYEVCRGCWQHDEEW-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-[(1-hydroxycyclopropyl)methyl]naphthalen-2-ol
CID 117473030
1-benzyl-6-bromonaphthalen-2-ol
CID 132564991
6-bromo-1-(morpholin-4-ium-4-ylmethyl)naphthalen-2-ol
CID 2480255
1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7999606
1,6-dibromonaphthalen-2-ol;sulfur dioxide
CID 70231756
3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal
CID 19044121
3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide
CID 57040975
acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene
CID 143242745
7-bromo-1-(7-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 11189978
6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol
CID 9280219
1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 2470381
(6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium
CID 9318619

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal?
The IUPAC name of 3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal (CID 117447356) is 3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal.
What is the SMILES notation for 3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal?
The canonical SMILES for 3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal is O=CCCc1c(O)ccc2cc(Br)ccc12.
What is the InChIKey of 3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal?
The InChIKey is YEVCRGCWQHDEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2/c14-10-4-5-11-9(8-10)3-6-13(16)12(11)2-1-7-15/h3-8,16H,1-2H2.
What are the key properties of 3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal?
3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal has a molecular weight of 279.13 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal is sourced from PubChem (CID 117447356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).