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

C16H13N3O2 — CID 43449983

IUPAC3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc3c(cc2N)NC(=O)CC3)c1
InChIInChI=1S/C16H13N3O2/c17-9-10-2-1-3-12(6-10)21-15-7-11-4-5-16(20)19-14(11)8-13(15)18/h1-3,6-8H,4-5,18H2,(H,19,20)
InChIKeyFCBCQGIDYNQGKW-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.82
Rot. Bonds2

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

3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile (PubChem CID 43449983) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile
PubChem CID43449983
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc3c(cc2N)NC(=O)CC3)c1
InChIInChI=1S/C16H13N3O2/c17-9-10-2-1-3-12(6-10)21-15-7-11-4-5-16(20)19-14(11)8-13(15)18/h1-3,6-8H,4-5,18H2,(H,19,20)
InChIKeyFCBCQGIDYNQGKW-UHFFFAOYSA-N
XLogP2.82
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile?
The IUPAC name of 3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile (CID 43449983) is 3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile.
What is the SMILES notation for 3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile?
The canonical SMILES for 3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile is N#Cc1cccc(Oc2cc3c(cc2N)NC(=O)CC3)c1.
What is the InChIKey of 3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile?
The InChIKey is FCBCQGIDYNQGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-9-10-2-1-3-12(6-10)21-15-7-11-4-5-16(20)19-14(11)8-13(15)18/h1-3,6-8H,4-5,18H2,(H,19,20).
What are the key properties of 3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile?
3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile has a molecular weight of 279.30 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile is sourced from PubChem (CID 43449983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).