tert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate

C14H19N3O4 — CID 54594255

IUPACtert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCNc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-13(18)16-12-6-7-15-11-5-4-9(17(19)20)8-10(11)12/h4-5,8,12,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyYNQQCFKWUOAESB-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate

tert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate (PubChem CID 54594255) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is tert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate
PubChem CID54594255
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Nametert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCNc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-13(18)16-12-6-7-15-11-5-4-9(17(19)20)8-10(11)12/h4-5,8,12,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyYNQQCFKWUOAESB-UHFFFAOYSA-N
XLogP2.98
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate?
The IUPAC name of tert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate (CID 54594255) is tert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate is CC(C)(C)OC(=O)NC1CCNc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate?
The InChIKey is YNQQCFKWUOAESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(2,3)21-13(18)16-12-6-7-15-11-5-4-9(17(19)20)8-10(11)12/h4-5,8,12,15H,6-7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate?
tert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate has a molecular weight of 293.32 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate is sourced from PubChem (CID 54594255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).