4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol

C10H13NO2 — CID 57253263

IUPAC4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol
SMILESOc1ccc(CCN2CC2)cc1O
InChIInChI=1S/C10H13NO2/c12-9-2-1-8(7-10(9)13)3-4-11-5-6-11/h1-2,7,12-13H,3-6H2
InChIKeyIPBRUMGBXSTLRO-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.96
Rot. Bonds3

About 4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol

4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol (PubChem CID 57253263) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol
PubChem CID57253263
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol
SMILESOc1ccc(CCN2CC2)cc1O
InChIInChI=1S/C10H13NO2/c12-9-2-1-8(7-10(9)13)3-4-11-5-6-11/h1-2,7,12-13H,3-6H2
InChIKeyIPBRUMGBXSTLRO-UHFFFAOYSA-N
XLogP0.96
TPSA43.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.96
H-Bond Donors ≤ 52
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol
CID 10381970
6-(2-piperidin-1-ylethyl)naphthalene-2,3-diol;hydrochloride
CID 20541877
2-methoxy-5-(2-piperazin-1-ylethyl)phenol
CID 83294637
4-[2-(4-ethylpiperazin-1-yl)ethyl]phenol
CID 82187948
3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide
CID 12811312
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 2726660
2-[4-[2-(2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]ethanol
CID 82255773
4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol
CID 94064047

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol (CID 57253263) is 4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol is Oc1ccc(CCN2CC2)cc1O.
What is the InChIKey of 4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol?
The InChIKey is IPBRUMGBXSTLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c12-9-2-1-8(7-10(9)13)3-4-11-5-6-11/h1-2,7,12-13H,3-6H2.
What are the key properties of 4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol?
4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol has a molecular weight of 179.22 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 57253263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).