4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile

C16H14N4O — CID 43449875

IUPAC4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc3c(cc2N)NC(=O)CC3)cc1
InChIInChI=1S/C16H14N4O/c17-9-10-1-4-12(5-2-10)19-15-7-11-3-6-16(21)20-14(11)8-13(15)18/h1-2,4-5,7-8,19H,3,6,18H2,(H,20,21)
InChIKeyGPDDRJORHJVPCW-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.77
Rot. Bonds2

About 4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile

4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile (PubChem CID 43449875) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile
PubChem CID43449875
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc3c(cc2N)NC(=O)CC3)cc1
InChIInChI=1S/C16H14N4O/c17-9-10-1-4-12(5-2-10)19-15-7-11-3-6-16(21)20-14(11)8-13(15)18/h1-2,4-5,7-8,19H,3,6,18H2,(H,20,21)
InChIKeyGPDDRJORHJVPCW-UHFFFAOYSA-N
XLogP2.77
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-6-(4-chloro-3-fluoroanilino)-3,4-dihydro-1H-quinolin-2-one
CID 61466760
7-amino-6-[(1-methylpyrazol-4-yl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 79771091
7-amino-6-(5-bromo-2-methylanilino)-3,4-dihydro-1H-quinolin-2-one
CID 43805901
6-amino-7-(5-chloro-2-fluoroanilino)-3,4-dihydro-1H-quinolin-2-one
CID 43455637
6-amino-7-(2,3-difluoroanilino)-3,4-dihydro-1H-quinolin-2-one
CID 61075174
3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile
CID 43449983
5-amino-6-(4-fluoroanilino)-1,3-dihydroindol-2-one
CID 43451771
6-amino-7-(2-chloro-5-fluoroanilino)-3,4-dihydro-1H-quinolin-2-one
CID 107526799
6-amino-7-(5-bromo-2-fluoroanilino)-3,4-dihydro-1H-quinolin-2-one
CID 43555546
7-amino-6-(morpholin-4-ylamino)-3,4-dihydro-1H-quinolin-2-one
CID 83004557
7-amino-6-(but-3-en-2-ylamino)-3,4-dihydro-1H-quinolin-2-one
CID 113480802
7-amino-6-[(4-methylphenyl)methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 43449799

Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile?
The IUPAC name of 4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile (CID 43449875) is 4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile?
The canonical SMILES for 4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile is N#Cc1ccc(Nc2cc3c(cc2N)NC(=O)CC3)cc1.
What is the InChIKey of 4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile?
The InChIKey is GPDDRJORHJVPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c17-9-10-1-4-12(5-2-10)19-15-7-11-3-6-16(21)20-14(11)8-13(15)18/h1-2,4-5,7-8,19H,3,6,18H2,(H,20,21).
What are the key properties of 4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile?
4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile has a molecular weight of 278.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]benzonitrile is sourced from PubChem (CID 43449875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).