4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile

C12H4N6O2 — CID 168545226

IUPAC4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#CC(C#N)=CNc1cc(C#N)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H4N6O2/c13-3-8(4-14)7-17-11-1-9(5-15)10(6-16)2-12(11)18(19)20/h1-2,7,17H
InChIKeyKOVWOBBNQKUJGB-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.68
Rot. Bonds3

About 4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile

4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 168545226) has the molecular formula C12H4N6O2 and a molecular weight of 264.20 g/mol. Its IUPAC name is 4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID168545226
Molecular FormulaC12H4N6O2
Molecular Weight264.20 g/mol
Exact Mass264.04
IUPAC Name4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#CC(C#N)=CNc1cc(C#N)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H4N6O2/c13-3-8(4-14)7-17-11-1-9(5-15)10(6-16)2-12(11)18(19)20/h1-2,7,17H
InChIKeyKOVWOBBNQKUJGB-UHFFFAOYSA-N
XLogP1.68
TPSA150.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.68
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

2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile
CID 168541224
2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile
CID 168545035
4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 5296799
2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile
CID 168543453
2-[(2,4-dichloro-6-nitroanilino)methylidene]propanedinitrile
CID 168541480
2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile
CID 168544035
5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid
CID 168541449
2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile
CID 168543300
2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile
CID 168541791
4-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-5-nitrobenzene-1,2-dicarbonitrile
CID 136678563
2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
CID 168511701
2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile
CID 168541856

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile (CID 168545226) is 4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile is N#CC(C#N)=CNc1cc(C#N)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is KOVWOBBNQKUJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4N6O2/c13-3-8(4-14)7-17-11-1-9(5-15)10(6-16)2-12(11)18(19)20/h1-2,7,17H.
What are the key properties of 4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile?
4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 264.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 168545226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).