4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol

C9H11NO2 — CID 130618463

IUPAC4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
SMILESC=C[C@H](N)c1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO2/c1-2-7(10)6-3-4-8(11)9(12)5-6/h2-5,7,11-12H,1,10H2/t7-/m0/s1
InChIKeyPSGZJRWXKHHMRD-ZETCQYMHSA-N
MW165.19 g/mol
LogP1.28
Rot. Bonds2

About 4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol

4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol (PubChem CID 130618463) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
PubChem CID130618463
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
SMILESC=C[C@H](N)c1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO2/c1-2-7(10)6-3-4-8(11)9(12)5-6/h2-5,7,11-12H,1,10H2/t7-/m0/s1
InChIKeyPSGZJRWXKHHMRD-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol?
The IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol (CID 130618463) is 4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol is C=C[C@H](N)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol?
The InChIKey is PSGZJRWXKHHMRD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-7(10)6-3-4-8(11)9(12)5-6/h2-5,7,11-12H,1,10H2/t7-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol?
4-[(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 4-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol is sourced from PubChem (CID 130618463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).