3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde

C10H12ClNO3 — CID 170827955

IUPAC3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde
SMILESNCC(O)C(O)c1cc(Cl)cc(C=O)c1
InChIInChI=1S/C10H12ClNO3/c11-8-2-6(5-13)1-7(3-8)10(15)9(14)4-12/h1-3,5,9-10,14-15H,4,12H2
InChIKeyOFSJEUWGOPDVGW-UHFFFAOYSA-N
MW229.66 g/mol
LogP0.51
Rot. Bonds4

About 3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde

3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde (PubChem CID 170827955) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde.

Molecular Properties

Compound Name3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde
PubChem CID170827955
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde
SMILESNCC(O)C(O)c1cc(Cl)cc(C=O)c1
InChIInChI=1S/C10H12ClNO3/c11-8-2-6(5-13)1-7(3-8)10(15)9(14)4-12/h1-3,5,9-10,14-15H,4,12H2
InChIKeyOFSJEUWGOPDVGW-UHFFFAOYSA-N
XLogP0.51
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 50.51
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

3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzoic acid
CID 170828294
5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 171860282
3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171881176
4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975
3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
CID 170827947
4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol
CID 171880952
4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde
CID 170827495
5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 170826321
(2R)-2-(3-chloro-5-formylphenyl)propanenitrile
CID 164915085
5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde
CID 170828630
3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170829175
4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877613

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde?
The IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde (CID 170827955) is 3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde.
What is the SMILES notation for 3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde?
The canonical SMILES for 3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde is NCC(O)C(O)c1cc(Cl)cc(C=O)c1.
What is the InChIKey of 3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde?
The InChIKey is OFSJEUWGOPDVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c11-8-2-6(5-13)1-7(3-8)10(15)9(14)4-12/h1-3,5,9-10,14-15H,4,12H2.
What are the key properties of 3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde?
3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde has a molecular weight of 229.66 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde is sourced from PubChem (CID 170827955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).