2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile

C12H3BrClN5 — CID 168608929

IUPAC2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(Br)ccc(C#N)c1Cl
InChIInChI=1S/C12H3BrClN5/c13-9-2-1-7(3-15)11(14)12(9)19-10(6-18)8(4-16)5-17/h1-2,19H
InChIKeyAHTXIUSIUAIJQE-UHFFFAOYSA-N
MW332.55 g/mol
LogP3.21
Rot. Bonds2

About 2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile

2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168608929) has the molecular formula C12H3BrClN5 and a molecular weight of 332.55 g/mol. Its IUPAC name is 2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168608929
Molecular FormulaC12H3BrClN5
Molecular Weight332.55 g/mol
Exact Mass330.93
IUPAC Name2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(Br)ccc(C#N)c1Cl
InChIInChI=1S/C12H3BrClN5/c13-9-2-1-7(3-15)11(14)12(9)19-10(6-18)8(4-16)5-17/h1-2,19H
InChIKeyAHTXIUSIUAIJQE-UHFFFAOYSA-N
XLogP3.21
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609627
2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168608107
2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 168606404
4-bromo-2-chloro-3-methoxybenzonitrile
CID 130064387
2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607573
2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991
2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
CID 168606921
2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606415
2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606410
2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610462
2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609884
2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609705

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile (CID 168608929) is 2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1c(Br)ccc(C#N)c1Cl.
What is the InChIKey of 2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is AHTXIUSIUAIJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3BrClN5/c13-9-2-1-7(3-15)11(14)12(9)19-10(6-18)8(4-16)5-17/h1-2,19H.
What are the key properties of 2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile?
2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 332.55 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).