5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde

C12H13BrO4 — CID 117484846

IUPAC5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)cc(Br)c(C2(O)CC2)c1OC
InChIInChI=1S/C12H13BrO4/c1-16-10-7(6-14)5-8(13)9(11(10)17-2)12(15)3-4-12/h5-6,15H,3-4H2,1-2H3
InChIKeyRFWWCAJLXBGZCF-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.26
Rot. Bonds4

About 5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde

5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde (PubChem CID 117484846) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde
PubChem CID117484846
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)cc(Br)c(C2(O)CC2)c1OC
InChIInChI=1S/C12H13BrO4/c1-16-10-7(6-14)5-8(13)9(11(10)17-2)12(15)3-4-12/h5-6,15H,3-4H2,1-2H3
InChIKeyRFWWCAJLXBGZCF-UHFFFAOYSA-N
XLogP2.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-bromo-2,3,4-trimethoxyphenyl)cyclopropan-1-ol
CID 117487902
5-bromo-4-fluoro-2,3-dimethoxybenzaldehyde
CID 84710945
3,5-dibromo-2,4-dimethoxybenzaldehyde
CID 42626303
3-bromo-2-(1-hydroxycyclopropyl)-5,6-dimethoxyphenol
CID 117466714
4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde
CID 84713721
2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid
CID 117487778
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
3,5-dibromo-2-hydroxy-4-methoxybenzaldehyde
CID 3506623
1-(4-methoxy-3,5-dimethylphenyl)cyclopropan-1-ol
CID 117283028
5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde
CID 84803664
1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclopropan-1-ol
CID 117462721
1-(6-bromo-2-ethoxy-3-methoxyphenyl)cyclopropan-1-ol
CID 117462959

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde?
The IUPAC name of 5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde (CID 117484846) is 5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde is COc1c(C=O)cc(Br)c(C2(O)CC2)c1OC.
What is the InChIKey of 5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde?
The InChIKey is RFWWCAJLXBGZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-16-10-7(6-14)5-8(13)9(11(10)17-2)12(15)3-4-12/h5-6,15H,3-4H2,1-2H3.
What are the key properties of 5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde?
5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde has a molecular weight of 301.14 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 117484846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).