2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde

C10H11ClO4 — CID 170817757

IUPAC2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde
SMILESO=Cc1cc(C(O)C(O)CO)ccc1Cl
InChIInChI=1S/C10H11ClO4/c11-8-2-1-6(3-7(8)4-12)10(15)9(14)5-13/h1-4,9-10,13-15H,5H2
InChIKeyKTJPHTSFTLAMDY-UHFFFAOYSA-N
MW230.65 g/mol
LogP0.54
Rot. Bonds4

About 2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde

2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde (PubChem CID 170817757) has the molecular formula C10H11ClO4 and a molecular weight of 230.65 g/mol. Its IUPAC name is 2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde
PubChem CID170817757
Molecular FormulaC10H11ClO4
Molecular Weight230.65 g/mol
Exact Mass230.03
IUPAC Name2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde
SMILESO=Cc1cc(C(O)C(O)CO)ccc1Cl
InChIInChI=1S/C10H11ClO4/c11-8-2-1-6(3-7(8)4-12)10(15)9(14)5-13/h1-4,9-10,13-15H,5H2
InChIKeyKTJPHTSFTLAMDY-UHFFFAOYSA-N
XLogP0.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde
CID 171859881
2-fluoro-4-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817775
benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855821
2-chloro-5-propan-2-ylbenzaldehyde;methanamine
CID 168894459
5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde
CID 171862741
2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817886
1-[3-chloro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818368
4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde
CID 171861974
4-(4-azido-1,2-dihydroxybutyl)-2-chlorobenzaldehyde
CID 171879380
1-(2-chloro-4-pyridinyl)propane-1,2,3-triol
CID 170817359
N-[4-(1,2,3-trihydroxypropyl)phenyl]formamide
CID 168654124
4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid
CID 171878383

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde?
The IUPAC name of 2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde (CID 170817757) is 2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde.
What is the SMILES notation for 2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde?
The canonical SMILES for 2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde is O=Cc1cc(C(O)C(O)CO)ccc1Cl.
What is the InChIKey of 2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde?
The InChIKey is KTJPHTSFTLAMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4/c11-8-2-1-6(3-7(8)4-12)10(15)9(14)5-13/h1-4,9-10,13-15H,5H2.
What are the key properties of 2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde?
2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde has a molecular weight of 230.65 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde is sourced from PubChem (CID 170817757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).