3-bromo-2-butoxybenzaldehyde

C11H13BrO2 — CID 61390829

IUPAC3-bromo-2-butoxybenzaldehyde
SMILESCCCCOc1c(Br)cccc1C=O
InChIInChI=1S/C11H13BrO2/c1-2-3-7-14-11-9(8-13)5-4-6-10(11)12/h4-6,8H,2-3,7H2,1H3
InChIKeyIPSNAMVTBMDBBR-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.44
Rot. Bonds5

About 3-bromo-2-butoxybenzaldehyde

3-bromo-2-butoxybenzaldehyde (PubChem CID 61390829) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-bromo-2-butoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-2-butoxybenzaldehyde
PubChem CID61390829
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-bromo-2-butoxybenzaldehyde
SMILESCCCCOc1c(Br)cccc1C=O
InChIInChI=1S/C11H13BrO2/c1-2-3-7-14-11-9(8-13)5-4-6-10(11)12/h4-6,8H,2-3,7H2,1H3
InChIKeyIPSNAMVTBMDBBR-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde
CID 63529192
3-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 104563415
2-butoxy-3-tert-butylbenzaldehyde
CID 88941545
3-bromo-2-[2-(2-hydroxyethoxy)ethoxy]benzaldehyde
CID 61391298
(3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one
CID 118099439
1,3-dibromo-2-hexoxybenzene
CID 101293505
3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 54962323
3-bromo-2-butoxy-5-tert-butylbenzaldehyde
CID 87533116
2-methoxy-3-pentoxybenzaldehyde
CID 82161467
3-bromo-2-(2-bromoprop-2-enoxy)benzaldehyde
CID 61391450
3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
CID 114528030
3-(2-methylpropyl)-2-pentoxybenzaldehyde
CID 174897838

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-butoxybenzaldehyde?
The IUPAC name of 3-bromo-2-butoxybenzaldehyde (CID 61390829) is 3-bromo-2-butoxybenzaldehyde.
What is the SMILES notation for 3-bromo-2-butoxybenzaldehyde?
The canonical SMILES for 3-bromo-2-butoxybenzaldehyde is CCCCOc1c(Br)cccc1C=O.
What is the InChIKey of 3-bromo-2-butoxybenzaldehyde?
The InChIKey is IPSNAMVTBMDBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-2-3-7-14-11-9(8-13)5-4-6-10(11)12/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 3-bromo-2-butoxybenzaldehyde?
3-bromo-2-butoxybenzaldehyde has a molecular weight of 257.13 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-butoxybenzaldehyde is sourced from PubChem (CID 61390829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).