4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile

C16H14ClN3O — CID 81107877

IUPAC4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)c(NC2CCCc3[nH]c(=O)ccc32)c1
InChIInChI=1S/C16H14ClN3O/c17-12-6-4-10(9-18)8-15(12)19-13-2-1-3-14-11(13)5-7-16(21)20-14/h4-8,13,19H,1-3H2,(H,20,21)
InChIKeyDHDHHHJFDYVUAR-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.39
Rot. Bonds2

About 4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile

4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile (PubChem CID 81107877) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile
PubChem CID81107877
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)c(NC2CCCc3[nH]c(=O)ccc32)c1
InChIInChI=1S/C16H14ClN3O/c17-12-6-4-10(9-18)8-15(12)19-13-2-1-3-14-11(13)5-7-16(21)20-14/h4-8,13,19H,1-3H2,(H,20,21)
InChIKeyDHDHHHJFDYVUAR-UHFFFAOYSA-N
XLogP3.39
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile (CID 81107877) is 4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile is N#Cc1ccc(Cl)c(NC2CCCc3[nH]c(=O)ccc32)c1.
What is the InChIKey of 4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile?
The InChIKey is DHDHHHJFDYVUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-12-6-4-10(9-18)8-15(12)19-13-2-1-3-14-11(13)5-7-16(21)20-14/h4-8,13,19H,1-3H2,(H,20,21).
What are the key properties of 4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile?
4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile has a molecular weight of 299.76 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]benzonitrile is sourced from PubChem (CID 81107877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).