2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde

C14H13BrO3 — CID 10380614

IUPAC2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde
SMILESCOc1c(Br)c(CC=O)c(OC)c2ccccc12
InChIInChI=1S/C14H13BrO3/c1-17-13-9-5-3-4-6-10(9)14(18-2)12(15)11(13)7-8-16/h3-6,8H,7H2,1-2H3
InChIKeyWCMLIWWASXNPFY-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.36
Rot. Bonds4

About 2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde

2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde (PubChem CID 10380614) has the molecular formula C14H13BrO3 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde
PubChem CID10380614
Molecular FormulaC14H13BrO3
Molecular Weight309.16 g/mol
Exact Mass308.00
IUPAC Name2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde
SMILESCOc1c(Br)c(CC=O)c(OC)c2ccccc12
InChIInChI=1S/C14H13BrO3/c1-17-13-9-5-3-4-6-10(9)14(18-2)12(15)11(13)7-8-16/h3-6,8H,7H2,1-2H3
InChIKeyWCMLIWWASXNPFY-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-1,4-dimethoxynaphthalen-2-yl)methanol
CID 10518090
3-bromo-4-methoxy-2-prop-2-enylnaphthalen-1-ol
CID 56955003
(2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol
CID 101439274
2-(6-bromo-3-hydroxy-2-methoxyphenyl)acetaldehyde
CID 71769437
4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal
CID 86141034
9-bromo-10-(10-methoxyanthracen-9-yl)anthracene
CID 141476648
2-(7-methoxy-2-methyl-1H-indol-3-yl)acetaldehyde
CID 112710911
ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate
CID 75164236
2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde
CID 172609405
2-methoxyethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)prop-2-enoate
CID 68765801
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 59259548
2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde
CID 88540358

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde?
The IUPAC name of 2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde (CID 10380614) is 2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde.
What is the SMILES notation for 2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde?
The canonical SMILES for 2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde is COc1c(Br)c(CC=O)c(OC)c2ccccc12.
What is the InChIKey of 2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde?
The InChIKey is WCMLIWWASXNPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3/c1-17-13-9-5-3-4-6-10(9)14(18-2)12(15)11(13)7-8-16/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde?
2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde has a molecular weight of 309.16 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde is sourced from PubChem (CID 10380614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).