2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

C13H11BrN6O4 — CID 3517782

IUPAC2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESO=[N+]([O-])c1c(NCCO)cc(Nc2ccc(Br)cn2)c2nonc12
InChIInChI=1S/C13H11BrN6O4/c14-7-1-2-10(16-6-7)17-8-5-9(15-3-4-21)13(20(22)23)12-11(8)18-24-19-12/h1-2,5-6,15,21H,3-4H2,(H,16,17)
InChIKeyUDESCSWQFCKZPQ-UHFFFAOYSA-N
MW395.17 g/mol
LogP2.44
Rot. Bonds6

About 2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (PubChem CID 3517782) has the molecular formula C13H11BrN6O4 and a molecular weight of 395.17 g/mol. Its IUPAC name is 2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
PubChem CID3517782
Molecular FormulaC13H11BrN6O4
Molecular Weight395.17 g/mol
Exact Mass394.00
IUPAC Name2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESO=[N+]([O-])c1c(NCCO)cc(Nc2ccc(Br)cn2)c2nonc12
InChIInChI=1S/C13H11BrN6O4/c14-7-1-2-10(16-6-7)17-8-5-9(15-3-4-21)13(20(22)23)12-11(8)18-24-19-12/h1-2,5-6,15,21H,3-4H2,(H,16,17)
InChIKeyUDESCSWQFCKZPQ-UHFFFAOYSA-N
XLogP2.44
TPSA139.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 52.44
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'}

Analyze 2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol with MolForge

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Related Compounds

7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3334979
2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3465839
N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3826521
2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3829219
2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3555705
3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 3813441
2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3765436
2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 5211042
3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 6617290
3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 3567966
2-[[4-nitro-7-[N-(1-pyridin-3-ylethyl)anilino]-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3764818
6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485703

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The IUPAC name of 2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (CID 3517782) is 2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.
What is the SMILES notation for 2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The canonical SMILES for 2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is O=[N+]([O-])c1c(NCCO)cc(Nc2ccc(Br)cn2)c2nonc12.
What is the InChIKey of 2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The InChIKey is UDESCSWQFCKZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6O4/c14-7-1-2-10(16-6-7)17-8-5-9(15-3-4-21)13(20(22)23)12-11(8)18-24-19-12/h1-2,5-6,15,21H,3-4H2,(H,16,17).
What are the key properties of 2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol has a molecular weight of 395.17 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is sourced from PubChem (CID 3517782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).