3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol

C8H17N3O4 — CID 13241071

IUPAC3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol
SMILESO=[N+]([O-])C=C(NCCCO)NCCCO
InChIInChI=1S/C8H17N3O4/c12-5-1-3-9-8(7-11(14)15)10-4-2-6-13/h7,9-10,12-13H,1-6H2
InChIKeyPUBKVDWNLJVYQN-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.99
Rot. Bonds9

About 3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol

3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol (PubChem CID 13241071) has the molecular formula C8H17N3O4 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol
PubChem CID13241071
Molecular FormulaC8H17N3O4
Molecular Weight219.24 g/mol
Exact Mass219.12
IUPAC Name3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol
SMILESO=[N+]([O-])C=C(NCCCO)NCCCO
InChIInChI=1S/C8H17N3O4/c12-5-1-3-9-8(7-11(14)15)10-4-2-6-13/h7,9-10,12-13H,1-6H2
InChIKeyPUBKVDWNLJVYQN-UHFFFAOYSA-N
XLogP-0.99
TPSA107.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol?
The IUPAC name of 3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol (CID 13241071) is 3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol is O=[N+]([O-])C=C(NCCCO)NCCCO.
What is the InChIKey of 3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol?
The InChIKey is PUBKVDWNLJVYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O4/c12-5-1-3-9-8(7-11(14)15)10-4-2-6-13/h7,9-10,12-13H,1-6H2.
What are the key properties of 3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol?
3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol has a molecular weight of 219.24 g/mol, XLogP of -0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-hydroxypropylamino)-2-nitroethenyl]amino]propan-1-ol is sourced from PubChem (CID 13241071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).