2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol

C10H21N3O4 — CID 13241072

IUPAC2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol
SMILESCCC(CO)NC(=C[N+](=O)[O-])NC(CC)CO
InChIInChI=1S/C10H21N3O4/c1-3-8(6-14)11-10(5-13(16)17)12-9(4-2)7-15/h5,8-9,11-12,14-15H,3-4,6-7H2,1-2H3
InChIKeyLAASWHFZIWLYJB-UHFFFAOYSA-N
MW247.29 g/mol
LogP-0.22
Rot. Bonds9

About 2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol

2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol (PubChem CID 13241072) has the molecular formula C10H21N3O4 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol
PubChem CID13241072
Molecular FormulaC10H21N3O4
Molecular Weight247.29 g/mol
Exact Mass247.15
IUPAC Name2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol
SMILESCCC(CO)NC(=C[N+](=O)[O-])NC(CC)CO
InChIInChI=1S/C10H21N3O4/c1-3-8(6-14)11-10(5-13(16)17)12-9(4-2)7-15/h5,8-9,11-12,14-15H,3-4,6-7H2,1-2H3
InChIKeyLAASWHFZIWLYJB-UHFFFAOYSA-N
XLogP-0.22
TPSA107.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-0.22
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 2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol?
The IUPAC name of 2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol (CID 13241072) is 2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol.
What is the SMILES notation for 2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol?
The canonical SMILES for 2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol is CCC(CO)NC(=C[N+](=O)[O-])NC(CC)CO.
What is the InChIKey of 2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol?
The InChIKey is LAASWHFZIWLYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O4/c1-3-8(6-14)11-10(5-13(16)17)12-9(4-2)7-15/h5,8-9,11-12,14-15H,3-4,6-7H2,1-2H3.
What are the key properties of 2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol?
2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol has a molecular weight of 247.29 g/mol, XLogP of -0.22, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-hydroxybutan-2-ylamino)-2-nitroethenyl]amino]butan-1-ol is sourced from PubChem (CID 13241072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).