2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde

C10H13NO3 — CID 130957357

IUPAC2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde
SMILESC[C@@H](O)[C@](N)(O)c1ccccc1C=O
InChIInChI=1S/C10H13NO3/c1-7(13)10(11,14)9-5-3-2-4-8(9)6-12/h2-7,13-14H,11H2,1H3/t7-,10+/m1/s1
InChIKeyFNDFXPBGUFBRGX-XCBNKYQSSA-N
MW195.22 g/mol
LogP-0.02
Rot. Bonds3

About 2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde

2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde (PubChem CID 130957357) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde.

Molecular Properties

Compound Name2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde
PubChem CID130957357
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde
SMILESC[C@@H](O)[C@](N)(O)c1ccccc1C=O
InChIInChI=1S/C10H13NO3/c1-7(13)10(11,14)9-5-3-2-4-8(9)6-12/h2-7,13-14H,11H2,1H3/t7-,10+/m1/s1
InChIKeyFNDFXPBGUFBRGX-XCBNKYQSSA-N
XLogP-0.02
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde?
The IUPAC name of 2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde (CID 130957357) is 2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde.
What is the SMILES notation for 2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde?
The canonical SMILES for 2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde is C[C@@H](O)[C@](N)(O)c1ccccc1C=O.
What is the InChIKey of 2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde?
The InChIKey is FNDFXPBGUFBRGX-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H13NO3/c1-7(13)10(11,14)9-5-3-2-4-8(9)6-12/h2-7,13-14H,11H2,1H3/t7-,10+/m1/s1.
What are the key properties of 2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde?
2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde has a molecular weight of 195.22 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde is sourced from PubChem (CID 130957357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).