(4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C16H14ClN3O — CID 915220

IUPAC(4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1=C(N)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl
InChIInChI=1S/C16H14ClN3O/c17-11-5-2-1-4-9(11)14-10(8-18)16(19)20-12-6-3-7-13(21)15(12)14/h1-2,4-5,14,20H,3,6-7,19H2/t14-/m0/s1
InChIKeyMAPBBZIHVQFOAE-AWEZNQCLSA-N
MW299.76 g/mol
LogP2.73
Rot. Bonds1

About (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

(4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 915220) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID915220
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name(4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1=C(N)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl
InChIInChI=1S/C16H14ClN3O/c17-11-5-2-1-4-9(11)14-10(8-18)16(19)20-12-6-3-7-13(21)15(12)14/h1-2,4-5,14,20H,3,6-7,19H2/t14-/m0/s1
InChIKeyMAPBBZIHVQFOAE-AWEZNQCLSA-N
XLogP2.73
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 915220) is (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is N#CC1=C(N)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl.
What is the InChIKey of (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is MAPBBZIHVQFOAE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-11-5-2-1-4-9(11)14-10(8-18)16(19)20-12-6-3-7-13(21)15(12)14/h1-2,4-5,14,20H,3,6-7,19H2/t14-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
(4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 299.76 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 915220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).