2-(aziridin-1-yl)ethane-1,1-diol

C4H9NO2 — CID 19973688

IUPAC2-(aziridin-1-yl)ethane-1,1-diol
SMILESOC(O)CN1CC1
InChIInChI=1S/C4H9NO2/c6-4(7)3-5-1-2-5/h4,6-7H,1-3H2
InChIKeyQCVLIFZWFMKPIE-UHFFFAOYSA-N
MW103.12 g/mol
LogP-1.39
Rot. Bonds2

About 2-(aziridin-1-yl)ethane-1,1-diol

2-(aziridin-1-yl)ethane-1,1-diol (PubChem CID 19973688) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is 2-(aziridin-1-yl)ethane-1,1-diol.

Molecular Properties

Compound Name2-(aziridin-1-yl)ethane-1,1-diol
PubChem CID19973688
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Name2-(aziridin-1-yl)ethane-1,1-diol
SMILESOC(O)CN1CC1
InChIInChI=1S/C4H9NO2/c6-4(7)3-5-1-2-5/h4,6-7H,1-3H2
InChIKeyQCVLIFZWFMKPIE-UHFFFAOYSA-N
XLogP-1.39
TPSA43.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
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1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol
CID 18413085
2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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1,3-dipyrrolidin-1-ylpropan-2-ol
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1-[4-(2-hydroxy-3-methoxypropyl)piperazin-1-yl]-3-methoxypropan-2-ol
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3-[4-(2-hydroxypropyl)piperazin-1-yl]propane-1,2-diol
CID 139832285
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CID 2782952
1-(azacyclododec-1-yl)propan-2-ol
CID 58868254
[4-(2-methylpropyl)piperazin-1-yl]methanol
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CID 60886845

Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-yl)ethane-1,1-diol?
The IUPAC name of 2-(aziridin-1-yl)ethane-1,1-diol (CID 19973688) is 2-(aziridin-1-yl)ethane-1,1-diol.
What is the SMILES notation for 2-(aziridin-1-yl)ethane-1,1-diol?
The canonical SMILES for 2-(aziridin-1-yl)ethane-1,1-diol is OC(O)CN1CC1.
What is the InChIKey of 2-(aziridin-1-yl)ethane-1,1-diol?
The InChIKey is QCVLIFZWFMKPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2/c6-4(7)3-5-1-2-5/h4,6-7H,1-3H2.
What are the key properties of 2-(aziridin-1-yl)ethane-1,1-diol?
2-(aziridin-1-yl)ethane-1,1-diol has a molecular weight of 103.12 g/mol, XLogP of -1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)ethane-1,1-diol is sourced from PubChem (CID 19973688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).