(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'}

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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).