3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile

C13H16N6O4 — CID 3809530

IUPAC3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile
SMILESCN(CCO)c1cc(N(C)CCC#N)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O4/c1-17(5-3-4-14)9-8-10(18(2)6-7-20)13(19(21)22)12-11(9)15-23-16-12/h8,20H,3,5-7H2,1-2H3
InChIKeySVRDYPZLMRFICQ-UHFFFAOYSA-N
MW320.31 g/mol
LogP0.91
Rot. Bonds7

About 3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile

3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile (PubChem CID 3809530) has the molecular formula C13H16N6O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile
PubChem CID3809530
Molecular FormulaC13H16N6O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile
SMILESCN(CCO)c1cc(N(C)CCC#N)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O4/c1-17(5-3-4-14)9-8-10(18(2)6-7-20)13(19(21)22)12-11(9)15-23-16-12/h8,20H,3,5-7H2,1-2H3
InChIKeySVRDYPZLMRFICQ-UHFFFAOYSA-N
XLogP0.91
TPSA132.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile (CID 3809530) is 3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile is CN(CCO)c1cc(N(C)CCC#N)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile?
The InChIKey is SVRDYPZLMRFICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O4/c1-17(5-3-4-14)9-8-10(18(2)6-7-20)13(19(21)22)12-11(9)15-23-16-12/h8,20H,3,5-7H2,1-2H3.
What are the key properties of 3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile?
3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile has a molecular weight of 320.31 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile is sourced from PubChem (CID 3809530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).