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

C8H7ClN4O4 — CID 2772107

IUPAC2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol
SMILESO=[N+]([O-])c1c(NCCO)cc(Cl)c2nonc12
InChIInChI=1S/C8H7ClN4O4/c9-4-3-5(10-1-2-14)8(13(15)16)7-6(4)11-17-12-7/h3,10,14H,1-2H2
InChIKeyNNUHMROEIBTAEX-UHFFFAOYSA-N
MW258.62 g/mol
LogP1.19
Rot. Bonds4

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

2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol (PubChem CID 2772107) has the molecular formula C8H7ClN4O4 and a molecular weight of 258.62 g/mol. Its IUPAC name is 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol
PubChem CID2772107
Molecular FormulaC8H7ClN4O4
Molecular Weight258.62 g/mol
Exact Mass258.02
IUPAC Name2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol
SMILESO=[N+]([O-])c1c(NCCO)cc(Cl)c2nonc12
InChIInChI=1S/C8H7ClN4O4/c9-4-3-5(10-1-2-14)8(13(15)16)7-6(4)11-17-12-7/h3,10,14H,1-2H2
InChIKeyNNUHMROEIBTAEX-UHFFFAOYSA-N
XLogP1.19
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.62
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol?
The IUPAC name of 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol (CID 2772107) is 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol.
What is the SMILES notation for 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol?
The canonical SMILES for 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol is O=[N+]([O-])c1c(NCCO)cc(Cl)c2nonc12.
What is the InChIKey of 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol?
The InChIKey is NNUHMROEIBTAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O4/c9-4-3-5(10-1-2-14)8(13(15)16)7-6(4)11-17-12-7/h3,10,14H,1-2H2.
What are the key properties of 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol?
2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol has a molecular weight of 258.62 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol is sourced from PubChem (CID 2772107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).