2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium

C21H22N5O4+ — CID 7327344

IUPAC2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium
SMILESCC[NH+](CC)CCOC(=O)c1ccc(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O4/c1-3-25(4-2)9-10-30-21(27)15-5-7-18(8-6-15)24-19-11-16(13-22)17(14-23)12-20(19)26(28)29/h5-8,11-12,24H,3-4,9-10H2,1-2H3/p+1
InChIKeyKRTZIBQWTPQWOQ-UHFFFAOYSA-O
MW408.44 g/mol
LogP2.16
Rot. Bonds9

About 2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium

2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium (PubChem CID 7327344) has the molecular formula C21H22N5O4+ and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium.

Molecular Properties

Compound Name2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium
PubChem CID7327344
Molecular FormulaC21H22N5O4+
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium
SMILESCC[NH+](CC)CCOC(=O)c1ccc(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O4/c1-3-25(4-2)9-10-30-21(27)15-5-7-18(8-6-15)24-19-11-16(13-22)17(14-23)12-20(19)26(28)29/h5-8,11-12,24H,3-4,9-10H2,1-2H3/p+1
InChIKeyKRTZIBQWTPQWOQ-UHFFFAOYSA-O
XLogP2.16
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346
butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
CID 3744088
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
methyl 3-(4-butoxyanilino)-4-nitrobenzoate
CID 90371362
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
(4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate
CID 23882023
4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 5296799
decyl 3-(2,4-dinitroanilino)benzoate
CID 3094919
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate
CID 7999726
ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate
CID 66604928

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium?
The IUPAC name of 2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium (CID 7327344) is 2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium.
What is the SMILES notation for 2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium?
The canonical SMILES for 2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium is CC[NH+](CC)CCOC(=O)c1ccc(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium?
The InChIKey is KRTZIBQWTPQWOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N5O4/c1-3-25(4-2)9-10-30-21(27)15-5-7-18(8-6-15)24-19-11-16(13-22)17(14-23)12-20(19)26(28)29/h5-8,11-12,24H,3-4,9-10H2,1-2H3/p+1.
What are the key properties of 2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium?
2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium has a molecular weight of 408.44 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium is sourced from PubChem (CID 7327344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).