1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol

C8H17N3O4 — CID 13241070

IUPAC1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol
SMILESCC(O)CNC(=C[N+](=O)[O-])NCC(C)O
InChIInChI=1S/C8H17N3O4/c1-6(12)3-9-8(5-11(14)15)10-4-7(2)13/h5-7,9-10,12-13H,3-4H2,1-2H3
InChIKeyFJXRUNGYUVZUFH-UHFFFAOYSA-N
MW219.24 g/mol
LogP-1.00
Rot. Bonds7

About 1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol

1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol (PubChem CID 13241070) has the molecular formula C8H17N3O4 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol
PubChem CID13241070
Molecular FormulaC8H17N3O4
Molecular Weight219.24 g/mol
Exact Mass219.12
IUPAC Name1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol
SMILESCC(O)CNC(=C[N+](=O)[O-])NCC(C)O
InChIInChI=1S/C8H17N3O4/c1-6(12)3-9-8(5-11(14)15)10-4-7(2)13/h5-7,9-10,12-13H,3-4H2,1-2H3
InChIKeyFJXRUNGYUVZUFH-UHFFFAOYSA-N
XLogP-1.00
TPSA107.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol?
The IUPAC name of 1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol (CID 13241070) is 1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol.
What is the SMILES notation for 1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol?
The canonical SMILES for 1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol is CC(O)CNC(=C[N+](=O)[O-])NCC(C)O.
What is the InChIKey of 1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol?
The InChIKey is FJXRUNGYUVZUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O4/c1-6(12)3-9-8(5-11(14)15)10-4-7(2)13/h5-7,9-10,12-13H,3-4H2,1-2H3.
What are the key properties of 1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol?
1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol has a molecular weight of 219.24 g/mol, XLogP of -1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-hydroxypropylamino)-2-nitroethenyl]amino]propan-2-ol is sourced from PubChem (CID 13241070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).