2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile

C15H12N6O4 — CID 3829219

IUPAC2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(NCCO)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C15H12N6O4/c16-8-9-3-1-2-4-10(9)18-11-7-12(17-5-6-22)15(21(23)24)14-13(11)19-25-20-14/h1-4,7,17-18,22H,5-6H2
InChIKeyUOQOHVATWBSRBM-UHFFFAOYSA-N
MW340.30 g/mol
LogP2.15
Rot. Bonds6

About 2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile

2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile (PubChem CID 3829219) has the molecular formula C15H12N6O4 and a molecular weight of 340.30 g/mol. Its IUPAC name is 2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
PubChem CID3829219
Molecular FormulaC15H12N6O4
Molecular Weight340.30 g/mol
Exact Mass340.09
IUPAC Name2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(NCCO)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C15H12N6O4/c16-8-9-3-1-2-4-10(9)18-11-7-12(17-5-6-22)15(21(23)24)14-13(11)19-25-20-14/h1-4,7,17-18,22H,5-6H2
InChIKeyUOQOHVATWBSRBM-UHFFFAOYSA-N
XLogP2.15
TPSA150.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.15
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3465839
2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3555705
2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3517782
2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3528975
2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3765436
3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 3813441
1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione
CID 3465832
7-N-ethyl-5-N-(2-iodophenyl)-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3750592
2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol
CID 3701160
2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 5211042
2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3764818
3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 6617290

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile?
The IUPAC name of 2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile (CID 3829219) is 2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile?
The canonical SMILES for 2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile is N#Cc1ccccc1Nc1cc(NCCO)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile?
The InChIKey is UOQOHVATWBSRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O4/c16-8-9-3-1-2-4-10(9)18-11-7-12(17-5-6-22)15(21(23)24)14-13(11)19-25-20-14/h1-4,7,17-18,22H,5-6H2.
What are the key properties of 2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile?
2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile has a molecular weight of 340.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile is sourced from PubChem (CID 3829219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).