N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine

C13H16N4O2 — CID 3096073

IUPACN-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine
SMILESCCNCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H16N4O2/c1-2-14-8-9-15-11-5-6-12(17(18)19)10-4-3-7-16-13(10)11/h3-7,14-15H,2,8-9H2,1H3
InChIKeyVUXSDZKTSFBCCK-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.16
Rot. Bonds6

About N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine

N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine (PubChem CID 3096073) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine
PubChem CID3096073
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine
SMILESCCNCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H16N4O2/c1-2-14-8-9-15-11-5-6-12(17(18)19)10-4-3-7-16-13(10)11/h3-7,14-15H,2,8-9H2,1H3
InChIKeyVUXSDZKTSFBCCK-UHFFFAOYSA-N
XLogP2.16
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine (CID 3096073) is N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine is CCNCCNc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine?
The InChIKey is VUXSDZKTSFBCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-14-8-9-15-11-5-6-12(17(18)19)10-4-3-7-16-13(10)11/h3-7,14-15H,2,8-9H2,1H3.
What are the key properties of N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine?
N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine has a molecular weight of 260.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine is sourced from PubChem (CID 3096073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).