2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol

C6H12ClN3O3 — CID 71321937

IUPAC2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol
SMILESO=[N+]([O-])C=C(NCCO)NCCCl
InChIInChI=1S/C6H12ClN3O3/c7-1-2-8-6(5-10(12)13)9-3-4-11/h5,8-9,11H,1-4H2
InChIKeyZXVOITBNEIDDTK-UHFFFAOYSA-N
MW209.63 g/mol
LogP-0.53
Rot. Bonds7

About 2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol

2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol (PubChem CID 71321937) has the molecular formula C6H12ClN3O3 and a molecular weight of 209.63 g/mol. Its IUPAC name is 2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol
PubChem CID71321937
Molecular FormulaC6H12ClN3O3
Molecular Weight209.63 g/mol
Exact Mass209.06
IUPAC Name2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol
SMILESO=[N+]([O-])C=C(NCCO)NCCCl
InChIInChI=1S/C6H12ClN3O3/c7-1-2-8-6(5-10(12)13)9-3-4-11/h5,8-9,11H,1-4H2
InChIKeyZXVOITBNEIDDTK-UHFFFAOYSA-N
XLogP-0.53
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol?
The IUPAC name of 2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol (CID 71321937) is 2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol.
What is the SMILES notation for 2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol?
The canonical SMILES for 2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol is O=[N+]([O-])C=C(NCCO)NCCCl.
What is the InChIKey of 2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol?
The InChIKey is ZXVOITBNEIDDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClN3O3/c7-1-2-8-6(5-10(12)13)9-3-4-11/h5,8-9,11H,1-4H2.
What are the key properties of 2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol?
2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol has a molecular weight of 209.63 g/mol, XLogP of -0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloroethylamino)-2-nitroethenyl]amino]ethanol is sourced from PubChem (CID 71321937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).