3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol

C9H11NO3 — CID 123425328

IUPAC3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol
SMILESNc1cc(C=CCO)ccc1OO
InChIInChI=1S/C9H11NO3/c10-8-6-7(2-1-5-11)3-4-9(8)13-12/h1-4,6,11-12H,5,10H2
InChIKeyWLVOZGGCMOVPHI-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.13
Rot. Bonds3

About 3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol

3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol (PubChem CID 123425328) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol
PubChem CID123425328
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol
SMILESNc1cc(C=CCO)ccc1OO
InChIInChI=1S/C9H11NO3/c10-8-6-7(2-1-5-11)3-4-9(8)13-12/h1-4,6,11-12H,5,10H2
InChIKeyWLVOZGGCMOVPHI-UHFFFAOYSA-N
XLogP1.13
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-methoxyphenyl)prop-2-en-1-ol
CID 66664968
2-amino-5-(3-hydroxyprop-1-enyl)phenol
CID 169453102
3-(4-amino-3-fluorophenyl)prop-2-en-1-ol
CID 169453039
3-(3-amino-4-chlorophenyl)prop-2-en-1-ol
CID 169453053
(E)-3-(4-methoxy-3-methylphenyl)prop-2-en-1-ol
CID 59912945
5-(3-hydroxyprop-1-enyl)-2-methoxyphenol
CID 79334673
3-(3-chloro-4-ethoxyphenyl)prop-2-en-1-ol
CID 141410707
3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-en-1-ol
CID 169454426
2-amino-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenol
CID 25033053
(E)-3-(3,4-dimethylphenyl)prop-2-en-1-ol
CID 21017863
(E)-3-(4-chloro-3-methoxyphenyl)prop-2-en-1-ol
CID 130131205
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-2-carboxylate
CID 121376413

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol?
The IUPAC name of 3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol (CID 123425328) is 3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol.
What is the SMILES notation for 3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol?
The canonical SMILES for 3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol is Nc1cc(C=CCO)ccc1OO.
What is the InChIKey of 3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol?
The InChIKey is WLVOZGGCMOVPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c10-8-6-7(2-1-5-11)3-4-9(8)13-12/h1-4,6,11-12H,5,10H2.
What are the key properties of 3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol?
3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol has a molecular weight of 181.19 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-hydroperoxyphenyl)prop-2-en-1-ol is sourced from PubChem (CID 123425328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).