[1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid

C11H12N2O4 — CID 175383452

IUPAC[1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid
SMILESN#Cc1ccc(C(CCO)N(O)C(=O)O)cc1
InChIInChI=1S/C11H12N2O4/c12-7-8-1-3-9(4-2-8)10(5-6-14)13(17)11(15)16/h1-4,10,14,17H,5-6H2,(H,15,16)
InChIKeyUQYZIYVVKVFRDM-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.35
Rot. Bonds4

About [1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid

[1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid (PubChem CID 175383452) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is [1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid.

Molecular Properties

Compound Name[1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid
PubChem CID175383452
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name[1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid
SMILESN#Cc1ccc(C(CCO)N(O)C(=O)O)cc1
InChIInChI=1S/C11H12N2O4/c12-7-8-1-3-9(4-2-8)10(5-6-14)13(17)11(15)16/h1-4,10,14,17H,5-6H2,(H,15,16)
InChIKeyUQYZIYVVKVFRDM-UHFFFAOYSA-N
XLogP1.35
TPSA104.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(5-cyano-3-pyridinyl)-3-hydroxypropyl]-hydroxycarbamic acid
CID 175327842
tert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate
CID 129188716
4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171217708
2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid
CID 65065694
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978
(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004976
2-chloro-2-(4-cyanophenyl)acetic acid
CID 89396840
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
tert-butyl N-[1-(4-cyanophenyl)-3-hydroxybutyl]-N-hydroxycarbamate
CID 175327867

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid?
The IUPAC name of [1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid (CID 175383452) is [1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid.
What is the SMILES notation for [1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid?
The canonical SMILES for [1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid is N#Cc1ccc(C(CCO)N(O)C(=O)O)cc1.
What is the InChIKey of [1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid?
The InChIKey is UQYZIYVVKVFRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c12-7-8-1-3-9(4-2-8)10(5-6-14)13(17)11(15)16/h1-4,10,14,17H,5-6H2,(H,15,16).
What are the key properties of [1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid?
[1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid has a molecular weight of 236.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)-3-hydroxypropyl]-hydroxycarbamic acid is sourced from PubChem (CID 175383452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).