3,4-diethyl-6-nitroisoquinoline

C13H14N2O2 — CID 71723952

IUPAC3,4-diethyl-6-nitroisoquinoline
SMILESCCc1ncc2ccc([N+](=O)[O-])cc2c1CC
InChIInChI=1S/C13H14N2O2/c1-3-11-12-7-10(15(16)17)6-5-9(12)8-14-13(11)4-2/h5-8H,3-4H2,1-2H3
InChIKeyUYFJSCQSTZGLEE-UHFFFAOYSA-N
MW230.27 g/mol
LogP3.27
Rot. Bonds3

About 3,4-diethyl-6-nitroisoquinoline

3,4-diethyl-6-nitroisoquinoline (PubChem CID 71723952) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3,4-diethyl-6-nitroisoquinoline.

Molecular Properties

Compound Name3,4-diethyl-6-nitroisoquinoline
PubChem CID71723952
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3,4-diethyl-6-nitroisoquinoline
SMILESCCc1ncc2ccc([N+](=O)[O-])cc2c1CC
InChIInChI=1S/C13H14N2O2/c1-3-11-12-7-10(15(16)17)6-5-9(12)8-14-13(11)4-2/h5-8H,3-4H2,1-2H3
InChIKeyUYFJSCQSTZGLEE-UHFFFAOYSA-N
XLogP3.27
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

3,4-diethyl-6-methylisoquinoline
CID 71723955
2,4-diethyl-6-nitro-3-propylquinoline
CID 125452460
2-nitrophenanthridine
CID 15065495
(4-bromo-7-nitroisoquinolin-3-yl)methanol
CID 152705347
4-bromo-6-nitroisoquinoline
CID 84750887
3-ethyl-2-methyl-6-nitroquinoxaline
CID 142123651
9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene
CID 11114739
4-(3-nitrophenanthridin-9-yl)aniline
CID 154205991
4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
CID 91681074
2-butyl-6-nitroquinazoline
CID 101015505
1-methyl-6-nitroquinazolin-2-one
CID 135386678
1-butyl-6-nitroindazole
CID 155169975

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-6-nitroisoquinoline?
The IUPAC name of 3,4-diethyl-6-nitroisoquinoline (CID 71723952) is 3,4-diethyl-6-nitroisoquinoline.
What is the SMILES notation for 3,4-diethyl-6-nitroisoquinoline?
The canonical SMILES for 3,4-diethyl-6-nitroisoquinoline is CCc1ncc2ccc([N+](=O)[O-])cc2c1CC.
What is the InChIKey of 3,4-diethyl-6-nitroisoquinoline?
The InChIKey is UYFJSCQSTZGLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-11-12-7-10(15(16)17)6-5-9(12)8-14-13(11)4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of 3,4-diethyl-6-nitroisoquinoline?
3,4-diethyl-6-nitroisoquinoline has a molecular weight of 230.27 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-6-nitroisoquinoline is sourced from PubChem (CID 71723952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).