2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde

C11H13ClO5 — CID 171862634

IUPAC2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(C(O)C(O)CCl)c1O
InChIInChI=1S/C11H13ClO5/c1-17-8-3-2-6(5-13)9(11(8)16)10(15)7(14)4-12/h2-3,5,7,10,14-16H,4H2,1H3
InChIKeyFNVSFMCTUMMAQF-UHFFFAOYSA-N
MW260.67 g/mol
LogP0.85
Rot. Bonds5

About 2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde

2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde (PubChem CID 171862634) has the molecular formula C11H13ClO5 and a molecular weight of 260.67 g/mol. Its IUPAC name is 2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde
PubChem CID171862634
Molecular FormulaC11H13ClO5
Molecular Weight260.67 g/mol
Exact Mass260.05
IUPAC Name2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(C(O)C(O)CCl)c1O
InChIInChI=1S/C11H13ClO5/c1-17-8-3-2-6(5-13)9(11(8)16)10(15)7(14)4-12/h2-3,5,7,10,14-16H,4H2,1H3
InChIKeyFNVSFMCTUMMAQF-UHFFFAOYSA-N
XLogP0.85
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde
CID 171894401
2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde
CID 171874693
5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol
CID 171863361
4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde
CID 171861974
2-hydroxy-3-methoxy-6-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170818456
3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
CID 171863317
5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde
CID 170828630
3-hydroxy-4-methoxy-2-prop-2-enoxybenzaldehyde
CID 86025869
2-hydroxy-3-methoxybenzaldehyde
CID 8991
2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid
CID 171862925
1-aminopropan-2-ol;2-hydroxy-3-methoxybenzaldehyde
CID 19867153
2-hydroxy-3-methoxybenzaldehyde;methane
CID 165075137

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde?
The IUPAC name of 2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde (CID 171862634) is 2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde.
What is the SMILES notation for 2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde?
The canonical SMILES for 2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde is COc1ccc(C=O)c(C(O)C(O)CCl)c1O.
What is the InChIKey of 2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde?
The InChIKey is FNVSFMCTUMMAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5/c1-17-8-3-2-6(5-13)9(11(8)16)10(15)7(14)4-12/h2-3,5,7,10,14-16H,4H2,1H3.
What are the key properties of 2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde?
2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde has a molecular weight of 260.67 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde is sourced from PubChem (CID 171862634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).