3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol

C9H11NO2 — CID 130642432

IUPAC3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
SMILESC=C[C@H](N)c1cccc(O)c1O
InChIInChI=1S/C9H11NO2/c1-2-7(10)6-4-3-5-8(11)9(6)12/h2-5,7,11-12H,1,10H2/t7-/m0/s1
InChIKeyAWCQVNZHPGGUSO-ZETCQYMHSA-N
MW165.19 g/mol
LogP1.28
Rot. Bonds2

About 3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol

3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol (PubChem CID 130642432) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
PubChem CID130642432
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
SMILESC=C[C@H](N)c1cccc(O)c1O
InChIInChI=1S/C9H11NO2/c1-2-7(10)6-4-3-5-8(11)9(6)12/h2-5,7,11-12H,1,10H2/t7-/m0/s1
InChIKeyAWCQVNZHPGGUSO-ZETCQYMHSA-N
XLogP1.28
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-aminoprop-2-enyl]phenol
CID 55278919
2-[(1S)-1-aminoprop-2-enyl]-6-chlorophenol
CID 130645432
2-[(1R)-1-aminoprop-2-enyl]-6-iodophenol
CID 130635018
2-[(1R)-1-aminoprop-2-enyl]-6-bromophenol;hydrochloride
CID 171202774
3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol
CID 130682320
3-(1-aminoprop-2-enyl)-2-hydroxybenzoic acid
CID 70184643
3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol
CID 131172415
6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride
CID 171253100
2-[(1S)-1-aminoprop-2-enyl]-4-nitrophenol
CID 130614433
6-[(1R)-1-aminoprop-2-enyl]-2-bromo-3-fluorophenol
CID 130894325
3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride
CID 171239940
(1R)-1-(2,3-difluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171204130

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol?
The IUPAC name of 3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol (CID 130642432) is 3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol?
The canonical SMILES for 3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol is C=C[C@H](N)c1cccc(O)c1O.
What is the InChIKey of 3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol?
The InChIKey is AWCQVNZHPGGUSO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-7(10)6-4-3-5-8(11)9(6)12/h2-5,7,11-12H,1,10H2/t7-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol?
3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol has a molecular weight of 165.19 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol is sourced from PubChem (CID 130642432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).