2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile

C11H14N4O2 — CID 62663550

IUPAC2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
SMILESCCNCCNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H14N4O2/c1-2-13-5-6-14-11-4-3-10(15(16)17)7-9(11)8-12/h3-4,7,13-14H,2,5-6H2,1H3
InChIKeyYNQLLGRWKIXGHO-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.49
Rot. Bonds6

About 2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile

2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile (PubChem CID 62663550) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
PubChem CID62663550
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
SMILESCCNCCNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H14N4O2/c1-2-13-5-6-14-11-4-3-10(15(16)17)7-9(11)8-12/h3-4,7,13-14H,2,5-6H2,1H3
InChIKeyYNQLLGRWKIXGHO-UHFFFAOYSA-N
XLogP1.49
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.49
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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Related Compounds

2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415
2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile
CID 103704647
2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile
CID 86807771
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
CID 54906818
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile (CID 62663550) is 2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile is CCNCCNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile?
The InChIKey is YNQLLGRWKIXGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-2-13-5-6-14-11-4-3-10(15(16)17)7-9(11)8-12/h3-4,7,13-14H,2,5-6H2,1H3.
What are the key properties of 2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile?
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile has a molecular weight of 234.26 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 62663550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).