2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile

C11H8BrN3 — CID 47121487

IUPAC2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
SMILESCc1cc(Br)ccc1NC=C(C#N)C#N
InChIInChI=1S/C11H8BrN3/c1-8-4-10(12)2-3-11(8)15-7-9(5-13)6-14/h2-4,7,15H,1H3
InChIKeyAYINKWOURLAKKJ-UHFFFAOYSA-N
MW262.11 g/mol
LogP3.10
Rot. Bonds2

About 2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile

2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile (PubChem CID 47121487) has the molecular formula C11H8BrN3 and a molecular weight of 262.11 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
PubChem CID47121487
Molecular FormulaC11H8BrN3
Molecular Weight262.11 g/mol
Exact Mass260.99
IUPAC Name2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
SMILESCc1cc(Br)ccc1NC=C(C#N)C#N
InChIInChI=1S/C11H8BrN3/c1-8-4-10(12)2-3-11(8)15-7-9(5-13)6-14/h2-4,7,15H,1H3
InChIKeyAYINKWOURLAKKJ-UHFFFAOYSA-N
XLogP3.10
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
CID 168545093
2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile
CID 168542800
2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
CID 168544069
3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817843
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858758
(Z)-N-benzyl-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enamide
CID 108842364
2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
CID 168541260
4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819335
4-(2,2-dicyanoethenylamino)-3-methyl-N-propylbenzamide
CID 168542026
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836818

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile (CID 47121487) is 2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile is Cc1cc(Br)ccc1NC=C(C#N)C#N.
What is the InChIKey of 2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile?
The InChIKey is AYINKWOURLAKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3/c1-8-4-10(12)2-3-11(8)15-7-9(5-13)6-14/h2-4,7,15H,1H3.
What are the key properties of 2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile?
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile has a molecular weight of 262.11 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 47121487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).