2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol

C13H10N4O4 — CID 136651238

IUPAC2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
SMILESCc1cc(Nc2ccc([N+](=O)[O-])c3nonc23)ccc1O
InChIInChI=1S/C13H10N4O4/c1-7-6-8(2-5-11(7)18)14-9-3-4-10(17(19)20)13-12(9)15-21-16-13/h2-6,14,18H,1H3
InChIKeyUYCNOFGJONPWGG-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.89
Rot. Bonds3

About 2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol

2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol (PubChem CID 136651238) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol.

Molecular Properties

Compound Name2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
PubChem CID136651238
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
SMILESCc1cc(Nc2ccc([N+](=O)[O-])c3nonc23)ccc1O
InChIInChI=1S/C13H10N4O4/c1-7-6-8(2-5-11(7)18)14-9-3-4-10(17(19)20)13-12(9)15-21-16-13/h2-6,14,18H,1H3
InChIKeyUYCNOFGJONPWGG-UHFFFAOYSA-N
XLogP2.89
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol?
The IUPAC name of 2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol (CID 136651238) is 2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol.
What is the SMILES notation for 2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol?
The canonical SMILES for 2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol is Cc1cc(Nc2ccc([N+](=O)[O-])c3nonc23)ccc1O.
What is the InChIKey of 2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol?
The InChIKey is UYCNOFGJONPWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c1-7-6-8(2-5-11(7)18)14-9-3-4-10(17(19)20)13-12(9)15-21-16-13/h2-6,14,18H,1H3.
What are the key properties of 2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol?
2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol has a molecular weight of 286.25 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol is sourced from PubChem (CID 136651238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).