(Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile

C12H14BrN3 — CID 154691814

IUPAC(Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile
SMILESCC(=C(/Br)C#N)/C(C#N)=C(\C)N1CCCC1
InChIInChI=1S/C12H14BrN3/c1-9(12(13)8-15)11(7-14)10(2)16-5-3-4-6-16/h3-6H2,1-2H3/b11-10+,12-9-
InChIKeySAUCYNMJBXNIGH-MWOVLNQWSA-N
MW280.17 g/mol
LogP3.07
Rot. Bonds2

About (Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile

(Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile (PubChem CID 154691814) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is (Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile.

Molecular Properties

Compound Name(Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile
PubChem CID154691814
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name(Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile
SMILESCC(=C(/Br)C#N)/C(C#N)=C(\C)N1CCCC1
InChIInChI=1S/C12H14BrN3/c1-9(12(13)8-15)11(7-14)10(2)16-5-3-4-6-16/h3-6H2,1-2H3/b11-10+,12-9-
InChIKeySAUCYNMJBXNIGH-MWOVLNQWSA-N
XLogP3.07
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile
CID 164763621
(Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile
CID 164763656
(E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile
CID 102054217
1-(3-methylbut-2-en-2-yl)pyrrolidine
CID 15569618
(Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile
CID 164763630
(3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile
CID 164763675
N-methylpyrrolidine-1-carboximidoyl cyanide
CID 123728316
(E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide
CID 87798981
2-pyrrolidin-1-ylprop-2-enenitrile
CID 14592812
3-piperidin-1-ylbut-2-en-2-ylsilane
CID 173421657
(E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide
CID 87799042
(Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide
CID 86615190

Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile?
The IUPAC name of (Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile (CID 154691814) is (Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile.
What is the SMILES notation for (Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile?
The canonical SMILES for (Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile is CC(=C(/Br)C#N)/C(C#N)=C(\C)N1CCCC1.
What is the InChIKey of (Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile?
The InChIKey is SAUCYNMJBXNIGH-MWOVLNQWSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-9(12(13)8-15)11(7-14)10(2)16-5-3-4-6-16/h3-6H2,1-2H3/b11-10+,12-9-.
What are the key properties of (Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile?
(Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile has a molecular weight of 280.17 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile is sourced from PubChem (CID 154691814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).