2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile

C15H12ClN5O2 — CID 168607464

IUPAC2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESCC(C)(C)c1cc(Cl)c(NC(C#N)=C(C#N)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN5O2/c1-15(2,3)10-4-11(16)14(13(5-10)21(22)23)20-12(8-19)9(6-17)7-18/h4-5,20H,1-3H3
InChIKeyCWSFTGZCOBOAKQ-UHFFFAOYSA-N
MW329.75 g/mol
LogP3.78
Rot. Bonds3

About 2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile

2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168607464) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168607464
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESCC(C)(C)c1cc(Cl)c(NC(C#N)=C(C#N)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN5O2/c1-15(2,3)10-4-11(16)14(13(5-10)21(22)23)20-12(8-19)9(6-17)7-18/h4-5,20H,1-3H3
InChIKeyCWSFTGZCOBOAKQ-UHFFFAOYSA-N
XLogP3.78
TPSA126.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168608220
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
4-tert-butyl-2-chloro-6-nitrophenol
CID 26749
2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile
CID 168541791
2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168607507
5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537827
2-cyano-N-(2,4-dichloro-6-nitrophenyl)acetamide
CID 168520258
2-[(2,4-dichloro-6-nitroanilino)methylidene]propanedinitrile
CID 168541480
2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609602
4-acetamido-3-chloro-5-nitrobenzoic acid
CID 154365405
2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606849
2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610462

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile (CID 168607464) is 2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile is CC(C)(C)c1cc(Cl)c(NC(C#N)=C(C#N)C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is CWSFTGZCOBOAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2/c1-15(2,3)10-4-11(16)14(13(5-10)21(22)23)20-12(8-19)9(6-17)7-18/h4-5,20H,1-3H3.
What are the key properties of 2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile?
2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 329.75 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).