(Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile

C11H14BrClN2 — CID 164763621

IUPAC(Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile
SMILESCC(=C(\Cl)Br)/C(C#N)=C(\C)N1CCCC1
InChIInChI=1S/C11H14BrClN2/c1-8(11(12)13)10(7-14)9(2)15-5-3-4-6-15/h3-6H2,1-2H3/b10-9+,11-8+
InChIKeyHIKSVTDBTNEZFO-RUFFMTGISA-N
MW289.60 g/mol
LogP3.74
Rot. Bonds2

About (Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile

(Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile (PubChem CID 164763621) has the molecular formula C11H14BrClN2 and a molecular weight of 289.60 g/mol. Its IUPAC name is (Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile
PubChem CID164763621
Molecular FormulaC11H14BrClN2
Molecular Weight289.60 g/mol
Exact Mass288.00
IUPAC Name(Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile
SMILESCC(=C(\Cl)Br)/C(C#N)=C(\C)N1CCCC1
InChIInChI=1S/C11H14BrClN2/c1-8(11(12)13)10(7-14)9(2)15-5-3-4-6-15/h3-6H2,1-2H3/b10-9+,11-8+
InChIKeyHIKSVTDBTNEZFO-RUFFMTGISA-N
XLogP3.74
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 53.74
H-Bond Donors ≤ 50
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,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile
CID 154691814
(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
(Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide
CID 86615190
(E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide
CID 87799042

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile?
The IUPAC name of (Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile (CID 164763621) is (Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile.
What is the SMILES notation for (Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile?
The canonical SMILES for (Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile is CC(=C(\Cl)Br)/C(C#N)=C(\C)N1CCCC1.
What is the InChIKey of (Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile?
The InChIKey is HIKSVTDBTNEZFO-RUFFMTGISA-N. The full InChI is InChI=1S/C11H14BrClN2/c1-8(11(12)13)10(7-14)9(2)15-5-3-4-6-15/h3-6H2,1-2H3/b10-9+,11-8+.
What are the key properties of (Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile?
(Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile has a molecular weight of 289.60 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile is sourced from PubChem (CID 164763621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).