2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile

C13H9N5O3 — CID 168609319

IUPAC2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESCCOc1ccc(NC(C#N)=C(C#N)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N5O3/c1-2-21-10-3-4-11(13(5-10)18(19)20)17-12(8-16)9(6-14)7-15/h3-5,17H,2H2,1H3
InChIKeyVZTDCRAJFMPFGM-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.23
Rot. Bonds5

About 2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile

2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168609319) has the molecular formula C13H9N5O3 and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168609319
Molecular FormulaC13H9N5O3
Molecular Weight283.25 g/mol
Exact Mass283.07
IUPAC Name2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESCCOc1ccc(NC(C#N)=C(C#N)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N5O3/c1-2-21-10-3-4-11(13(5-10)18(19)20)17-12(8-16)9(6-14)7-15/h3-5,17H,2H2,1H3
InChIKeyVZTDCRAJFMPFGM-UHFFFAOYSA-N
XLogP2.23
TPSA135.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
2-[(4-ethoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340530
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
N-(4-ethoxy-2-nitrophenyl)-3,4-dimethylbenzamide
CID 3375045
4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
CID 7175755
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
CID 60780427
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile (CID 168609319) is 2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile is CCOc1ccc(NC(C#N)=C(C#N)C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is VZTDCRAJFMPFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O3/c1-2-21-10-3-4-11(13(5-10)18(19)20)17-12(8-16)9(6-14)7-15/h3-5,17H,2H2,1H3.
What are the key properties of 2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile?
2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 283.25 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).