3-(4-cyanoanilino)-2-hydroxypropanoic acid

C10H10N2O3 — CID 83701637

IUPAC3-(4-cyanoanilino)-2-hydroxypropanoic acid
SMILESN#Cc1ccc(NCC(O)C(=O)O)cc1
InChIInChI=1S/C10H10N2O3/c11-5-7-1-3-8(4-2-7)12-6-9(13)10(14)15/h1-4,9,12-13H,6H2,(H,14,15)
InChIKeyGSYFASJIDYBAAL-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.42
Rot. Bonds4

About 3-(4-cyanoanilino)-2-hydroxypropanoic acid

3-(4-cyanoanilino)-2-hydroxypropanoic acid (PubChem CID 83701637) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-(4-cyanoanilino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(4-cyanoanilino)-2-hydroxypropanoic acid
PubChem CID83701637
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name3-(4-cyanoanilino)-2-hydroxypropanoic acid
SMILESN#Cc1ccc(NCC(O)C(=O)O)cc1
InChIInChI=1S/C10H10N2O3/c11-5-7-1-3-8(4-2-7)12-6-9(13)10(14)15/h1-4,9,12-13H,6H2,(H,14,15)
InChIKeyGSYFASJIDYBAAL-UHFFFAOYSA-N
XLogP0.42
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 107839620
(2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835130
tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate
CID 67540537
(2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107833675
3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66167287
2-[(4-cyanoanilino)methyl]prop-2-enoic acid
CID 103235627
3-[(5-cyanopyridine-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 66166460
4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832074
4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile
CID 60900095
4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile
CID 60901635
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanoanilino)-2-hydroxypropanoic acid?
The IUPAC name of 3-(4-cyanoanilino)-2-hydroxypropanoic acid (CID 83701637) is 3-(4-cyanoanilino)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(4-cyanoanilino)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(4-cyanoanilino)-2-hydroxypropanoic acid is N#Cc1ccc(NCC(O)C(=O)O)cc1.
What is the InChIKey of 3-(4-cyanoanilino)-2-hydroxypropanoic acid?
The InChIKey is GSYFASJIDYBAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c11-5-7-1-3-8(4-2-7)12-6-9(13)10(14)15/h1-4,9,12-13H,6H2,(H,14,15).
What are the key properties of 3-(4-cyanoanilino)-2-hydroxypropanoic acid?
3-(4-cyanoanilino)-2-hydroxypropanoic acid has a molecular weight of 206.20 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanoanilino)-2-hydroxypropanoic acid is sourced from PubChem (CID 83701637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).