2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine

C16H14N4O3 — CID 45480983

IUPAC2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine
SMILESCc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])o3)c2c1
InChIInChI=1S/C16H14N4O3/c1-10-3-5-14-13(7-10)15(8-11(2)18-14)19-17-9-12-4-6-16(23-12)20(21)22/h3-9H,1-2H3,(H,18,19)/b17-9+
InChIKeyJJKXJPGZBLHLRO-RQZCQDPDSA-N
MW310.31 g/mol
LogP3.80
Rot. Bonds4

About 2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine

2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine (PubChem CID 45480983) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine.

Molecular Properties

Compound Name2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine
PubChem CID45480983
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine
SMILESCc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])o3)c2c1
InChIInChI=1S/C16H14N4O3/c1-10-3-5-14-13(7-10)15(8-11(2)18-14)19-17-9-12-4-6-16(23-12)20(21)22/h3-9H,1-2H3,(H,18,19)/b17-9+
InChIKeyJJKXJPGZBLHLRO-RQZCQDPDSA-N
XLogP3.80
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine?
The IUPAC name of 2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine (CID 45480983) is 2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine.
What is the SMILES notation for 2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine?
The canonical SMILES for 2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine is Cc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])o3)c2c1.
What is the InChIKey of 2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine?
The InChIKey is JJKXJPGZBLHLRO-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-10-3-5-14-13(7-10)15(8-11(2)18-14)19-17-9-12-4-6-16(23-12)20(21)22/h3-9H,1-2H3,(H,18,19)/b17-9+.
What are the key properties of 2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine?
2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine has a molecular weight of 310.31 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine is sourced from PubChem (CID 45480983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).