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

C12H6BrClN4O — CID 168609705

IUPAC2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCOc1cc(Br)c(NC(C#N)=C(C#N)C#N)cc1Cl
InChIInChI=1S/C12H6BrClN4O/c1-19-12-2-8(13)10(3-9(12)14)18-11(6-17)7(4-15)5-16/h2-3,18H,1H3
InChIKeyXKSSFERFVJPVMT-UHFFFAOYSA-N
MW337.56 g/mol
LogP3.35
Rot. Bonds3

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

2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168609705) has the molecular formula C12H6BrClN4O and a molecular weight of 337.56 g/mol. Its IUPAC name is 2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168609705
Molecular FormulaC12H6BrClN4O
Molecular Weight337.56 g/mol
Exact Mass335.94
IUPAC Name2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
SMILESCOc1cc(Br)c(NC(C#N)=C(C#N)C#N)cc1Cl
InChIInChI=1S/C12H6BrClN4O/c1-19-12-2-8(13)10(3-9(12)14)18-11(6-17)7(4-15)5-16/h2-3,18H,1H3
InChIKeyXKSSFERFVJPVMT-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-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607242
2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
CID 168606921
methyl 4-bromo-5-methoxy-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606891
2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610584
2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610202
methyl (2R)-2-[(2-bromo-5-chloro-4-methoxyphenyl)carbamoylamino]propanoate
CID 58946757
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609602
2-bromo-5-chloro-4-methoxyphenol
CID 84700319
5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610714
(5-chloro-2,4-dimethoxyphenyl)cyanamide
CID 62483892
N-(2-bromo-4-chloro-5-methoxyphenyl)formamide
CID 168654011

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile (CID 168609705) is 2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile is COc1cc(Br)c(NC(C#N)=C(C#N)C#N)cc1Cl.
What is the InChIKey of 2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is XKSSFERFVJPVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClN4O/c1-19-12-2-8(13)10(3-9(12)14)18-11(6-17)7(4-15)5-16/h2-3,18H,1H3.
What are the key properties of 2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile?
2-(2-bromo-5-chloro-4-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-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).