4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile

C13H15N3O — CID 43446567

IUPAC4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile
SMILESN#CCCCN1C(=O)CCc2cc(N)ccc21
InChIInChI=1S/C13H15N3O/c14-7-1-2-8-16-12-5-4-11(15)9-10(12)3-6-13(16)17/h4-5,9H,1-3,6,8,15H2
InChIKeyGMKLOALMVWSCTL-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.85
Rot. Bonds3

About 4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile

4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile (PubChem CID 43446567) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile
PubChem CID43446567
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile
SMILESN#CCCCN1C(=O)CCc2cc(N)ccc21
InChIInChI=1S/C13H15N3O/c14-7-1-2-8-16-12-5-4-11(15)9-10(12)3-6-13(16)17/h4-5,9H,1-3,6,8,15H2
InChIKeyGMKLOALMVWSCTL-UHFFFAOYSA-N
XLogP1.85
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-(2-sulfanylethyl)-3,4-dihydroquinolin-2-one
CID 115223654
6-amino-1-[3-(dimethylamino)propyl]-3,4-dihydroquinolin-2-one
CID 53392260
1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711347
2-[(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)methyl]-3-methylbutanenitrile
CID 115254242
4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile
CID 43243930
6-amino-1-(2-ethylbutyl)-3,4-dihydroquinolin-2-one
CID 82926292
6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one
CID 116615835
6-amino-1-(2-phenylsulfanylethyl)-3,4-dihydroquinolin-2-one
CID 79227394
2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid
CID 117099647
6-amino-1-[(1-aminocyclopropyl)methyl]-3,4-dihydroquinolin-2-one
CID 115256369
5-amino-1-nonyl-3H-indol-2-one
CID 43446434
5-amino-1-decyl-3H-indol-2-one
CID 62221874

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile?
The IUPAC name of 4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile (CID 43446567) is 4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile.
What is the SMILES notation for 4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile?
The canonical SMILES for 4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile is N#CCCCN1C(=O)CCc2cc(N)ccc21.
What is the InChIKey of 4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile?
The InChIKey is GMKLOALMVWSCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-7-1-2-8-16-12-5-4-11(15)9-10(12)3-6-13(16)17/h4-5,9H,1-3,6,8,15H2.
What are the key properties of 4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile?
4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile has a molecular weight of 229.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile is sourced from PubChem (CID 43446567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).