3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile

C13H13N3O2 — CID 115173082

IUPAC3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1C(=O)CCc2cc(CN)ccc21
InChIInChI=1S/C13H13N3O2/c14-6-5-13(18)16-11-3-1-9(8-15)7-10(11)2-4-12(16)17/h1,3,7H,2,4-5,8,15H2
InChIKeySRYHAIRNCZACQD-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.86
Rot. Bonds2

About 3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile

3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile (PubChem CID 115173082) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile
PubChem CID115173082
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1C(=O)CCc2cc(CN)ccc21
InChIInChI=1S/C13H13N3O2/c14-6-5-13(18)16-11-3-1-9(8-15)7-10(11)2-4-12(16)17/h1,3,7H,2,4-5,8,15H2
InChIKeySRYHAIRNCZACQD-UHFFFAOYSA-N
XLogP0.86
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid
CID 115141312
6-(aminomethyl)-1-[2-(ethylamino)acetyl]-3,4-dihydroquinolin-2-one
CID 115157885
methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 115190559
1-(2-amino-3-hydroxypropanoyl)-6-(aminomethyl)-3,4-dihydroquinolin-2-one
CID 115179854
6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one
CID 115227916
6-(methylaminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylic acid
CID 115170974
5-(aminomethyl)-1-(4-amino-3-methylbutanoyl)-3H-indol-2-one
CID 115156370
5-(aminomethyl)-1-[4-(methylamino)butanoyl]-3H-indol-2-one
CID 115155708
2-[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-pyrrolidin-1-ylethanone
CID 63095254
6-[2-(methylamino)ethyl]-2-oxo-3,4-dihydroquinoline-1-carbohydrazide
CID 115193038
5-(2-aminoethyl)-1-(3-aminopropanoyl)-3H-indol-2-one
CID 115152987
6-(aminomethyl)-1-[2-(aminomethyl)butyl]-3,4-dihydroquinolin-2-one
CID 115251457

Frequently Asked Questions

What is the IUPAC name of 3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile (CID 115173082) is 3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1C(=O)CCc2cc(CN)ccc21.
What is the InChIKey of 3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile?
The InChIKey is SRYHAIRNCZACQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-6-5-13(18)16-11-3-1-9(8-15)7-10(11)2-4-12(16)17/h1,3,7H,2,4-5,8,15H2.
What are the key properties of 3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile?
3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile has a molecular weight of 243.27 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 115173082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).