(2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal

C8H10N2O2 — CID 87362902

IUPAC(2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal
SMILESN[C@@H](C=O)Cc1ccc[n+]([O-])c1
InChIInChI=1S/C8H10N2O2/c9-8(6-11)4-7-2-1-3-10(12)5-7/h1-3,5-6,8H,4,9H2/t8-/m1/s1
InChIKeyXFHGODIOUDVPQC-MRVPVSSYSA-N
MW166.18 g/mol
LogP-0.61
Rot. Bonds3

About (2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal

(2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal (PubChem CID 87362902) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal.

Molecular Properties

Compound Name(2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal
PubChem CID87362902
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name(2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal
SMILESN[C@@H](C=O)Cc1ccc[n+]([O-])c1
InChIInChI=1S/C8H10N2O2/c9-8(6-11)4-7-2-1-3-10(12)5-7/h1-3,5-6,8H,4,9H2/t8-/m1/s1
InChIKeyXFHGODIOUDVPQC-MRVPVSSYSA-N
XLogP-0.61
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-oxidopyridin-1-ium-3-yl)propan-2-ol
CID 175113200
(2R)-2-amino-3-[3-(aminomethyl)phenyl]propanal
CID 169024938
2-amino-3-(3-methylphenyl)propanal
CID 82415099
(2S)-2-amino-3-pyridin-4-ylpropanal
CID 22827621
(2S)-2-amino-3-anthracen-9-ylpropanal
CID 126702373
2-amino-3-(3,4-difluorophenyl)propanal
CID 23499806
2-amino-3-(4-ethenylphenyl)propanal;methane
CID 145160509
potassium;(2R)-2-amino-3-(4-hydroxyphenyl)propanal;methane;tritide
CID 159455971
5-(1-oxidopyridin-1-ium-3-yl)pentan-1-ol
CID 57234621
(2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal
CID 22853448
(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid
CID 5289207
1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone
CID 13096713

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal?
The IUPAC name of (2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal (CID 87362902) is (2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal.
What is the SMILES notation for (2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal?
The canonical SMILES for (2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal is N[C@@H](C=O)Cc1ccc[n+]([O-])c1.
What is the InChIKey of (2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal?
The InChIKey is XFHGODIOUDVPQC-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H10N2O2/c9-8(6-11)4-7-2-1-3-10(12)5-7/h1-3,5-6,8H,4,9H2/t8-/m1/s1.
What are the key properties of (2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal?
(2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal has a molecular weight of 166.18 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1-oxidopyridin-1-ium-3-yl)propanal is sourced from PubChem (CID 87362902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).