3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde

C11H13ClO3 — CID 171861977

IUPAC3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1C(O)C(O)CCl
InChIInChI=1S/C11H13ClO3/c1-7-2-3-8(6-13)4-9(7)11(15)10(14)5-12/h2-4,6,10-11,14-15H,5H2,1H3
InChIKeyDNNNJROHZKOUMU-UHFFFAOYSA-N
MW228.67 g/mol
LogP1.44
Rot. Bonds4

About 3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde

3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde (PubChem CID 171861977) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde
PubChem CID171861977
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1C(O)C(O)CCl
InChIInChI=1S/C11H13ClO3/c1-7-2-3-8(6-13)4-9(7)11(15)10(14)5-12/h2-4,6,10-11,14-15H,5H2,1H3
InChIKeyDNNNJROHZKOUMU-UHFFFAOYSA-N
XLogP1.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde
CID 171879408
tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884784
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde
CID 171861974
N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882953
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde
CID 170819742
3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
CID 170827947
4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877541
2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde
CID 171861908
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde
CID 171874000
1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol
CID 171894867

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde?
The IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde (CID 171861977) is 3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde.
What is the SMILES notation for 3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde?
The canonical SMILES for 3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde is Cc1ccc(C=O)cc1C(O)C(O)CCl.
What is the InChIKey of 3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde?
The InChIKey is DNNNJROHZKOUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7-2-3-8(6-13)4-9(7)11(15)10(14)5-12/h2-4,6,10-11,14-15H,5H2,1H3.
What are the key properties of 3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde?
3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde has a molecular weight of 228.67 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde is sourced from PubChem (CID 171861977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).