ethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate

C13H14N2O3 — CID 137259249

IUPACethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate
SMILESCCOC(=O)/N=C1\C=CC2C(C)=CC(=O)NC2=C1
InChIInChI=1S/C13H14N2O3/c1-3-18-13(17)14-9-4-5-10-8(2)6-12(16)15-11(10)7-9/h4-7,10H,3H2,1-2H3,(H,15,16)/b14-9+
InChIKeyPPVXBKLZDHJMEE-NTEUORMPSA-N
MW246.27 g/mol
LogP1.73
Rot. Bonds1

About ethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate

ethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate (PubChem CID 137259249) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate.

Molecular Properties

Compound Nameethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate
PubChem CID137259249
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate
SMILESCCOC(=O)/N=C1\C=CC2C(C)=CC(=O)NC2=C1
InChIInChI=1S/C13H14N2O3/c1-3-18-13(17)14-9-4-5-10-8(2)6-12(16)15-11(10)7-9/h4-7,10H,3H2,1-2H3,(H,15,16)/b14-9+
InChIKeyPPVXBKLZDHJMEE-NTEUORMPSA-N
XLogP1.73
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate?
The IUPAC name of ethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate (CID 137259249) is ethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate.
What is the SMILES notation for ethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate?
The canonical SMILES for ethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate is CCOC(=O)/N=C1\C=CC2C(C)=CC(=O)NC2=C1.
What is the InChIKey of ethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate?
The InChIKey is PPVXBKLZDHJMEE-NTEUORMPSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-18-13(17)14-9-4-5-10-8(2)6-12(16)15-11(10)7-9/h4-7,10H,3H2,1-2H3,(H,15,16)/b14-9+.
What are the key properties of ethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate?
ethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate has a molecular weight of 246.27 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (NE)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)carbamate is sourced from PubChem (CID 137259249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).