methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate

C12H14N2O3 — CID 115190559

IUPACmethyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
SMILESCOC(=O)N1C(=O)CCc2cc(CN)ccc21
InChIInChI=1S/C12H14N2O3/c1-17-12(16)14-10-4-2-8(7-13)6-9(10)3-5-11(14)15/h2,4,6H,3,5,7,13H2,1H3
InChIKeyRHXQHUHNVYPBOP-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.19
Rot. Bonds1

About methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate

methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate (PubChem CID 115190559) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
PubChem CID115190559
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
SMILESCOC(=O)N1C(=O)CCc2cc(CN)ccc21
InChIInChI=1S/C12H14N2O3/c1-17-12(16)14-10-4-2-8(7-13)6-9(10)3-5-11(14)15/h2,4,6H,3,5,7,13H2,1H3
InChIKeyRHXQHUHNVYPBOP-UHFFFAOYSA-N
XLogP1.19
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-[2-(methylamino)ethyl]-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 115190786
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-(methylamino)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 115190471
3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile
CID 115173082
1-(2-amino-3-hydroxypropanoyl)-6-(aminomethyl)-3,4-dihydroquinolin-2-one
CID 115179854
6-(methylaminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylic acid
CID 115170974
6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one
CID 115227916
6-[2-(methylamino)ethyl]-2-oxo-3,4-dihydroquinoline-1-carbohydrazide
CID 115193038
methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate
CID 115233425
methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate
CID 115128429
6-(aminomethyl)-1-[2-methyl-2-(methylamino)propyl]-3,4-dihydroquinolin-2-one
CID 115222243

Frequently Asked Questions

What is the IUPAC name of methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The IUPAC name of methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate (CID 115190559) is methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate.
What is the SMILES notation for methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The canonical SMILES for methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate is COC(=O)N1C(=O)CCc2cc(CN)ccc21.
What is the InChIKey of methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The InChIKey is RHXQHUHNVYPBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-17-12(16)14-10-4-2-8(7-13)6-9(10)3-5-11(14)15/h2,4,6H,3,5,7,13H2,1H3.
What are the key properties of methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate?
methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 115190559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).