7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine

C17H14N4O3 — CID 44537166

IUPAC7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine
SMILESCOc1ccc2c(NN=Cc3cccc([N+](=O)[O-])c3)ccnc2c1
InChIInChI=1S/C17H14N4O3/c1-24-14-5-6-15-16(7-8-18-17(15)10-14)20-19-11-12-3-2-4-13(9-12)21(22)23/h2-11H,1H3,(H,18,20)
InChIKeyCISBMECUZMVLQO-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.60
Rot. Bonds5

About 7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine

7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine (PubChem CID 44537166) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine.

Molecular Properties

Compound Name7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine
PubChem CID44537166
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine
SMILESCOc1ccc2c(NN=Cc3cccc([N+](=O)[O-])c3)ccnc2c1
InChIInChI=1S/C17H14N4O3/c1-24-14-5-6-15-16(7-8-18-17(15)10-14)20-19-11-12-3-2-4-13(9-12)21(22)23/h2-11H,1H3,(H,18,20)
InChIKeyCISBMECUZMVLQO-UHFFFAOYSA-N
XLogP3.60
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine?
The IUPAC name of 7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine (CID 44537166) is 7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine.
What is the SMILES notation for 7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine?
The canonical SMILES for 7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine is COc1ccc2c(NN=Cc3cccc([N+](=O)[O-])c3)ccnc2c1.
What is the InChIKey of 7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine?
The InChIKey is CISBMECUZMVLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-24-14-5-6-15-16(7-8-18-17(15)10-14)20-19-11-12-3-2-4-13(9-12)21(22)23/h2-11H,1H3,(H,18,20).
What are the key properties of 7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine?
7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine has a molecular weight of 322.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[(3-nitrophenyl)methylideneamino]quinolin-4-amine is sourced from PubChem (CID 44537166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).