4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol

C16H13N3O4 — CID 70419734

IUPAC4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol
SMILESCN(c1ccc(O)cc1)c1c[n+]([O-])c2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c1-17(11-6-8-12(20)9-7-11)15-10-18(21)14-5-3-2-4-13(14)16(15)19(22)23/h2-10,20H,1H3
InChIKeyJFLRPWKXQIOIMY-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.85
Rot. Bonds3

About 4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol

4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol (PubChem CID 70419734) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol.

Molecular Properties

Compound Name4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol
PubChem CID70419734
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol
SMILESCN(c1ccc(O)cc1)c1c[n+]([O-])c2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c1-17(11-6-8-12(20)9-7-11)15-10-18(21)14-5-3-2-4-13(14)16(15)19(22)23/h2-10,20H,1H3
InChIKeyJFLRPWKXQIOIMY-UHFFFAOYSA-N
XLogP2.85
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol?
The IUPAC name of 4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol (CID 70419734) is 4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol.
What is the SMILES notation for 4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol?
The canonical SMILES for 4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol is CN(c1ccc(O)cc1)c1c[n+]([O-])c2ccccc2c1[N+](=O)[O-].
What is the InChIKey of 4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol?
The InChIKey is JFLRPWKXQIOIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-17(11-6-8-12(20)9-7-11)15-10-18(21)14-5-3-2-4-13(14)16(15)19(22)23/h2-10,20H,1H3.
What are the key properties of 4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol?
4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol has a molecular weight of 311.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(4-nitro-1-oxidoquinolin-1-ium-3-yl)amino]phenol is sourced from PubChem (CID 70419734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).