tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate

C14H16N2O3 — CID 137172768

IUPACtert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate
SMILESCC(C)(C)OC(=O)/N=C1\CC(=O)Nc2ccccc21
InChIInChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11-8-12(17)15-10-7-5-4-6-9(10)11/h4-7H,8H2,1-3H3,(H,15,17)/b16-11+
InChIKeyKQPBYWMOKMHWQH-LFIBNONCSA-N
MW260.29 g/mol
LogP2.75
Rot. Bonds

About tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate

tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate (PubChem CID 137172768) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate
PubChem CID137172768
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nametert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate
SMILESCC(C)(C)OC(=O)/N=C1\CC(=O)Nc2ccccc21
InChIInChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11-8-12(17)15-10-7-5-4-6-9(10)11/h4-7H,8H2,1-3H3,(H,15,17)/b16-11+
InChIKeyKQPBYWMOKMHWQH-LFIBNONCSA-N
XLogP2.75
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.75
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 tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate?
The IUPAC name of tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate (CID 137172768) is tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate.
What is the SMILES notation for tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate?
The canonical SMILES for tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate is CC(C)(C)OC(=O)/N=C1\CC(=O)Nc2ccccc21.
What is the InChIKey of tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate?
The InChIKey is KQPBYWMOKMHWQH-LFIBNONCSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11-8-12(17)15-10-7-5-4-6-9(10)11/h4-7H,8H2,1-3H3,(H,15,17)/b16-11+.
What are the key properties of tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate?
tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate has a molecular weight of 260.29 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate is sourced from PubChem (CID 137172768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).