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

C16H14N4O4 — CID 45480965

IUPAC6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine
SMILESCOc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])o3)c2c1
InChIInChI=1S/C16H14N4O4/c1-10-7-15(13-8-11(23-2)3-5-14(13)18-10)19-17-9-12-4-6-16(24-12)20(21)22/h3-9H,1-2H3,(H,18,19)/b17-9+
InChIKeyKRVATPHOJZWNQJ-RQZCQDPDSA-N
MW326.31 g/mol
LogP3.50
Rot. Bonds5

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

6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine (PubChem CID 45480965) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine.

Molecular Properties

Compound Name6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine
PubChem CID45480965
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine
SMILESCOc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])o3)c2c1
InChIInChI=1S/C16H14N4O4/c1-10-7-15(13-8-11(23-2)3-5-14(13)18-10)19-17-9-12-4-6-16(24-12)20(21)22/h3-9H,1-2H3,(H,18,19)/b17-9+
InChIKeyKRVATPHOJZWNQJ-RQZCQDPDSA-N
XLogP3.50
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine?
The IUPAC name of 6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine (CID 45480965) is 6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine.
What is the SMILES notation for 6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine?
The canonical SMILES for 6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine is COc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])o3)c2c1.
What is the InChIKey of 6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine?
The InChIKey is KRVATPHOJZWNQJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-10-7-15(13-8-11(23-2)3-5-14(13)18-10)19-17-9-12-4-6-16(24-12)20(21)22/h3-9H,1-2H3,(H,18,19)/b17-9+.
What are the key properties of 6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine?
6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine has a molecular weight of 326.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine is sourced from PubChem (CID 45480965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).