2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile

C18H15N3O2 — CID 118955691

IUPAC2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile
SMILESCOc1cc(NCc2cc3ccccc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C18H15N3O2/c1-23-17-9-15(7-6-13(17)10-19)20-11-14-8-12-4-2-3-5-16(12)21-18(14)22/h2-9,20H,11H2,1H3,(H,21,22)
InChIKeyLPHVOAHPNPOSNP-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.02
Rot. Bonds4

About 2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile

2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile (PubChem CID 118955691) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile
PubChem CID118955691
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile
SMILESCOc1cc(NCc2cc3ccccc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C18H15N3O2/c1-23-17-9-15(7-6-13(17)10-19)20-11-14-8-12-4-2-3-5-16(12)21-18(14)22/h2-9,20H,11H2,1H3,(H,21,22)
InChIKeyLPHVOAHPNPOSNP-UHFFFAOYSA-N
XLogP3.02
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile?
The IUPAC name of 2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile (CID 118955691) is 2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile is COc1cc(NCc2cc3ccccc3[nH]c2=O)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile?
The InChIKey is LPHVOAHPNPOSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-23-17-9-15(7-6-13(17)10-19)20-11-14-8-12-4-2-3-5-16(12)21-18(14)22/h2-9,20H,11H2,1H3,(H,21,22).
What are the key properties of 2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile?
2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile has a molecular weight of 305.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 118955691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).