2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile

C12H6BrClN4O — CID 168607242

IUPAC2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCOc1cc(NC(C#N)=C(C#N)C#N)c(Cl)cc1Br
InChIInChI=1S/C12H6BrClN4O/c1-19-12-3-10(9(14)2-8(12)13)18-11(6-17)7(4-15)5-16/h2-3,18H,1H3
InChIKeyKYIQKKOGIRBIPO-UHFFFAOYSA-N
MW337.56 g/mol
LogP3.35
Rot. Bonds3

About 2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile

2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168607242) has the molecular formula C12H6BrClN4O and a molecular weight of 337.56 g/mol. Its IUPAC name is 2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168607242
Molecular FormulaC12H6BrClN4O
Molecular Weight337.56 g/mol
Exact Mass335.94
IUPAC Name2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCOc1cc(NC(C#N)=C(C#N)C#N)c(Cl)cc1Br
InChIInChI=1S/C12H6BrClN4O/c1-19-12-3-10(9(14)2-8(12)13)18-11(6-17)7(4-15)5-16/h2-3,18H,1H3
InChIKeyKYIQKKOGIRBIPO-UHFFFAOYSA-N
XLogP3.35
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.56
LogP ≤ 53.35
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-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609705
methyl 4-bromo-5-methoxy-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606891
2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
CID 168606921
2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168608107
2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610584
1,4-dibromo-2-chloro-5-methoxybenzene
CID 50997851
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610714
2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610202
N-(2-bromo-4-chloro-5-methoxyphenyl)formamide
CID 168654011
3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168610244

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile (CID 168607242) is 2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile is COc1cc(NC(C#N)=C(C#N)C#N)c(Cl)cc1Br.
What is the InChIKey of 2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is KYIQKKOGIRBIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClN4O/c1-19-12-3-10(9(14)2-8(12)13)18-11(6-17)7(4-15)5-16/h2-3,18H,1H3.
What are the key properties of 2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile?
2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 337.56 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).