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

C18H14ClN3O — CID 118955615

IUPAC4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile
SMILESCc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C18H14ClN3O/c1-11-6-16(4-2-12(11)9-20)21-10-14-7-13-8-15(19)3-5-17(13)22-18(14)23/h2-8,21H,10H2,1H3,(H,22,23)
InChIKeyPEMDUUPRWVAMBW-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.97
Rot. Bonds3

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

4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile (PubChem CID 118955615) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile
PubChem CID118955615
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC Name4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile
SMILESCc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C18H14ClN3O/c1-11-6-16(4-2-12(11)9-20)21-10-14-7-13-8-15(19)3-5-17(13)22-18(14)23/h2-8,21H,10H2,1H3,(H,22,23)
InChIKeyPEMDUUPRWVAMBW-UHFFFAOYSA-N
XLogP3.97
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile?
The IUPAC name of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile (CID 118955615) is 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile?
The canonical SMILES for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile is Cc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile?
The InChIKey is PEMDUUPRWVAMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O/c1-11-6-16(4-2-12(11)9-20)21-10-14-7-13-8-15(19)3-5-17(13)22-18(14)23/h2-8,21H,10H2,1H3,(H,22,23).
What are the key properties of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile?
4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile has a molecular weight of 323.78 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methylbenzonitrile is sourced from PubChem (CID 118955615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).