3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid

C10H9NO4 — CID 88922667

IUPAC3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
SMILESO=C=NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C10H9NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,9,13H,5H2,(H,14,15)
InChIKeyIDLVDUXDCVYMCR-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.72
Rot. Bonds4

About 3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid

3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid (PubChem CID 88922667) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
PubChem CID88922667
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
SMILESO=C=NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C10H9NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,9,13H,5H2,(H,14,15)
InChIKeyIDLVDUXDCVYMCR-UHFFFAOYSA-N
XLogP0.72
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 174375456
3-(4-fluorophenyl)-2-isocyanatopropanoic acid
CID 22001975
(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid
CID 100968088
(2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid
CID 54458262
(2S)-2-diazenyl-3-(4-hydroxyphenyl)propanoic acid
CID 23386502
(2R)-2-isocyanato-3-phenylpropanamide
CID 175808493
(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59819289
2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone
CID 170163400
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid (CID 88922667) is 3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid is O=C=NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid?
The InChIKey is IDLVDUXDCVYMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,9,13H,5H2,(H,14,15).
What are the key properties of 3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid?
3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid has a molecular weight of 207.19 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid is sourced from PubChem (CID 88922667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).