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

C11H13ClO3 — CID 171861974

IUPAC4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde
SMILESCc1cc(C(O)C(O)CCl)ccc1C=O
InChIInChI=1S/C11H13ClO3/c1-7-4-8(2-3-9(7)6-13)11(15)10(14)5-12/h2-4,6,10-11,14-15H,5H2,1H3
InChIKeyRCUYZGRBNCWZJG-UHFFFAOYSA-N
MW228.67 g/mol
LogP1.44
Rot. Bonds4

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

4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde (PubChem CID 171861974) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde
PubChem CID171861974
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde
SMILESCc1cc(C(O)C(O)CCl)ccc1C=O
InChIInChI=1S/C11H13ClO3/c1-7-4-8(2-3-9(7)6-13)11(15)10(14)5-12/h2-4,6,10-11,14-15H,5H2,1H3
InChIKeyRCUYZGRBNCWZJG-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

5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde
CID 171862741
4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid
CID 171862598
3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde
CID 171861977
3-chloro-1-(3-methyl-2H-indazol-6-yl)propane-1,2-diol
CID 171862235
2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817757
2-fluoro-4-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817775
5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde
CID 171859881
4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
CID 171859899
1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone
CID 171862332
2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde
CID 171862634
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518
6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one
CID 171862869

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde?
The IUPAC name of 4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde (CID 171861974) is 4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde.
What is the SMILES notation for 4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde?
The canonical SMILES for 4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde is Cc1cc(C(O)C(O)CCl)ccc1C=O.
What is the InChIKey of 4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde?
The InChIKey is RCUYZGRBNCWZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7-4-8(2-3-9(7)6-13)11(15)10(14)5-12/h2-4,6,10-11,14-15H,5H2,1H3.
What are the key properties of 4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde?
4-(3-chloro-1,2-dihydroxypropyl)-2-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 4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde is sourced from PubChem (CID 171861974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).