2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol

C6H11N3O3 — CID 71321938

IUPAC2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol
SMILESO=[N+]([O-])C=C(NCCO)N1CC1
InChIInChI=1S/C6H11N3O3/c10-4-1-7-6(5-9(11)12)8-2-3-8/h5,7,10H,1-4H2
InChIKeySFMFWMLUBNMPIP-UHFFFAOYSA-N
MW173.17 g/mol
LogP-1.04
Rot. Bonds5

About 2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol

2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol (PubChem CID 71321938) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol
PubChem CID71321938
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol
SMILESO=[N+]([O-])C=C(NCCO)N1CC1
InChIInChI=1S/C6H11N3O3/c10-4-1-7-6(5-9(11)12)8-2-3-8/h5,7,10H,1-4H2
InChIKeySFMFWMLUBNMPIP-UHFFFAOYSA-N
XLogP-1.04
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol?
The IUPAC name of 2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol (CID 71321938) is 2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol.
What is the SMILES notation for 2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol?
The canonical SMILES for 2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol is O=[N+]([O-])C=C(NCCO)N1CC1.
What is the InChIKey of 2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol?
The InChIKey is SFMFWMLUBNMPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3/c10-4-1-7-6(5-9(11)12)8-2-3-8/h5,7,10H,1-4H2.
What are the key properties of 2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol?
2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol has a molecular weight of 173.17 g/mol, XLogP of -1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aziridin-1-yl)-2-nitroethenyl]amino]ethanol is sourced from PubChem (CID 71321938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).