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

C13H15N3O — CID 116851226

IUPAC3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile
SMILESCN1C(=O)CCc2cc(C(N)CC#N)ccc21
InChIInChI=1S/C13H15N3O/c1-16-12-4-2-9(11(15)6-7-14)8-10(12)3-5-13(16)17/h2,4,8,11H,3,5-6,15H2,1H3
InChIKeyOXHFEVQJBPNGHT-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.51
Rot. Bonds2

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

3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile (PubChem CID 116851226) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile
PubChem CID116851226
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile
SMILESCN1C(=O)CCc2cc(C(N)CC#N)ccc21
InChIInChI=1S/C13H15N3O/c1-16-12-4-2-9(11(15)6-7-14)8-10(12)3-5-13(16)17/h2,4,8,11H,3,5-6,15H2,1H3
InChIKeyOXHFEVQJBPNGHT-UHFFFAOYSA-N
XLogP1.51
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1,3-diaminopropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116932774
6-(1-amino-2-chloroethyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116937542
6-(1-amino-2-cyclopentylethyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63104828
methyl 3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanoate
CID 116940125
6-(1-amino-2-methylpropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63105964
6-(1-amino-2-cyclohexylethyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63105199
6-(1-amino-2-hydroxypropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116859555
1-methyl-6-[1-(methylamino)ethyl]-3,4-dihydroquinolin-2-one
CID 63105201
6-(1-amino-2-hydroxy-2-methylpropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116942089
6-(1-hydroxypropan-2-yl)-1-methyl-3,4-dihydroquinolin-2-one
CID 117312785
6-[2-amino-1-(methylamino)ethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 116855688
6-[amino(azetidin-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 116935319

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile?
The IUPAC name of 3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile (CID 116851226) is 3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile.
What is the SMILES notation for 3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile?
The canonical SMILES for 3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile is CN1C(=O)CCc2cc(C(N)CC#N)ccc21.
What is the InChIKey of 3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile?
The InChIKey is OXHFEVQJBPNGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-16-12-4-2-9(11(15)6-7-14)8-10(12)3-5-13(16)17/h2,4,8,11H,3,5-6,15H2,1H3.
What are the key properties of 3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile?
3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile has a molecular weight of 229.28 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile is sourced from PubChem (CID 116851226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).