4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile

C19H16ClN3O3 — CID 118955698

IUPAC4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc(OC)c1C#N
InChIInChI=1S/C19H16ClN3O3/c1-25-17-7-14(8-18(26-2)15(17)9-21)22-10-12-5-11-6-13(20)3-4-16(11)23-19(12)24/h3-8,22H,10H2,1-2H3,(H,23,24)
InChIKeyQMMJQMZFINBAFK-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.68
Rot. Bonds5

About 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile

4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile (PubChem CID 118955698) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile
PubChem CID118955698
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc(OC)c1C#N
InChIInChI=1S/C19H16ClN3O3/c1-25-17-7-14(8-18(26-2)15(17)9-21)22-10-12-5-11-6-13(20)3-4-16(11)23-19(12)24/h3-8,22H,10H2,1-2H3,(H,23,24)
InChIKeyQMMJQMZFINBAFK-UHFFFAOYSA-N
XLogP3.68
TPSA87.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile?
The IUPAC name of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile (CID 118955698) is 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile.
What is the SMILES notation for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile?
The canonical SMILES for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile is COc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc(OC)c1C#N.
What is the InChIKey of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile?
The InChIKey is QMMJQMZFINBAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-25-17-7-14(8-18(26-2)15(17)9-21)22-10-12-5-11-6-13(20)3-4-16(11)23-19(12)24/h3-8,22H,10H2,1-2H3,(H,23,24).
What are the key properties of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile?
4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile has a molecular weight of 369.81 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2,6-dimethoxybenzonitrile is sourced from PubChem (CID 118955698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).