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

C14H13N5O4 — CID 22706666

IUPAC2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol
SMILESNc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1CCO
InChIInChI=1S/C14H13N5O4/c15-10-2-1-9(7-8(10)5-6-20)16-11-3-4-12(19(21)22)14-13(11)17-23-18-14/h1-4,7,16,20H,5-6,15H2
InChIKeyKHZWGJVBHBEOJS-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.99
Rot. Bonds5

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

2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol (PubChem CID 22706666) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol
PubChem CID22706666
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol
SMILESNc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1CCO
InChIInChI=1S/C14H13N5O4/c15-10-2-1-9(7-8(10)5-6-20)16-11-3-4-12(19(21)22)14-13(11)17-23-18-14/h1-4,7,16,20H,5-6,15H2
InChIKeyKHZWGJVBHBEOJS-UHFFFAOYSA-N
XLogP1.99
TPSA140.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol?
The IUPAC name of 2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol (CID 22706666) is 2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol.
What is the SMILES notation for 2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol?
The canonical SMILES for 2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol is Nc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1CCO.
What is the InChIKey of 2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol?
The InChIKey is KHZWGJVBHBEOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c15-10-2-1-9(7-8(10)5-6-20)16-11-3-4-12(19(21)22)14-13(11)17-23-18-14/h1-4,7,16,20H,5-6,15H2.
What are the key properties of 2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol?
2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol has a molecular weight of 315.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol is sourced from PubChem (CID 22706666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).