2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile

C13H12Br2N2 — CID 138636157

IUPAC2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile
SMILESC=C(Nc1cc(Br)ccc1Br)C(C#N)=C(C)C
InChIInChI=1S/C13H12Br2N2/c1-8(2)11(7-16)9(3)17-13-6-10(14)4-5-12(13)15/h4-6,17H,3H2,1-2H3
InChIKeyPJRBKNVYRWWECC-UHFFFAOYSA-N
MW356.06 g/mol
LogP5.00
Rot. Bonds3

About 2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile

2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile (PubChem CID 138636157) has the molecular formula C13H12Br2N2 and a molecular weight of 356.06 g/mol. Its IUPAC name is 2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile
PubChem CID138636157
Molecular FormulaC13H12Br2N2
Molecular Weight356.06 g/mol
Exact Mass353.94
IUPAC Name2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile
SMILESC=C(Nc1cc(Br)ccc1Br)C(C#N)=C(C)C
InChIInChI=1S/C13H12Br2N2/c1-8(2)11(7-16)9(3)17-13-6-10(14)4-5-12(13)15/h4-6,17H,3H2,1-2H3
InChIKeyPJRBKNVYRWWECC-UHFFFAOYSA-N
XLogP5.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.06
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid
CID 54728569
2-cyano-N-(2,5-dibromophenyl)-2-methylbutanamide
CID 114291248
N-(cyanomethyl)-N'-(2,5-dibromophenyl)oxamide
CID 54955294
(2,5-dibromophenyl)cyanamide
CID 10540383
1-(2,5-dibromophenyl)-2-propan-2-ylguanidine
CID 62381120
2-amino-N-(2,5-dibromophenyl)-3-methylbutanamide
CID 43714180
2,2-dichloro-N-(2,5-dibromophenyl)cyclopropane-1-carboxamide
CID 78860380
2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606210
N-(5-bromo-2-methylphenyl)-1-cyanoformamide
CID 115171914
3-(2,5-dibromoanilino)-2-methylpropanenitrile
CID 61466960
1-(2,5-dibromophenyl)-3-propan-2-ylthiourea
CID 115579454
5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile
CID 65253982

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile?
The IUPAC name of 2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile (CID 138636157) is 2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile.
What is the SMILES notation for 2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile?
The canonical SMILES for 2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile is C=C(Nc1cc(Br)ccc1Br)C(C#N)=C(C)C.
What is the InChIKey of 2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile?
The InChIKey is PJRBKNVYRWWECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2/c1-8(2)11(7-16)9(3)17-13-6-10(14)4-5-12(13)15/h4-6,17H,3H2,1-2H3.
What are the key properties of 2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile?
2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile has a molecular weight of 356.06 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile is sourced from PubChem (CID 138636157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).