(Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile

C18H24N2O2 — CID 164763630

IUPAC(Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile
SMILESCC(=C1C(=O)CC(C)(C)CC1=O)/C(C#N)=C(\C)N1CCCC1
InChIInChI=1S/C18H24N2O2/c1-12(14(11-19)13(2)20-7-5-6-8-20)17-15(21)9-18(3,4)10-16(17)22/h5-10H2,1-4H3/b14-13+
InChIKeyKHOPKWGWJHSIHF-BUHFOSPRSA-N
MW300.40 g/mol
LogP3.15
Rot. Bonds2

About (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile

(Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile (PubChem CID 164763630) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile
PubChem CID164763630
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile
SMILESCC(=C1C(=O)CC(C)(C)CC1=O)/C(C#N)=C(\C)N1CCCC1
InChIInChI=1S/C18H24N2O2/c1-12(14(11-19)13(2)20-7-5-6-8-20)17-15(21)9-18(3,4)10-16(17)22/h5-10H2,1-4H3/b14-13+
InChIKeyKHOPKWGWJHSIHF-BUHFOSPRSA-N
XLogP3.15
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile?
The IUPAC name of (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile (CID 164763630) is (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile.
What is the SMILES notation for (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile?
The canonical SMILES for (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile is CC(=C1C(=O)CC(C)(C)CC1=O)/C(C#N)=C(\C)N1CCCC1.
What is the InChIKey of (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile?
The InChIKey is KHOPKWGWJHSIHF-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-12(14(11-19)13(2)20-7-5-6-8-20)17-15(21)9-18(3,4)10-16(17)22/h5-10H2,1-4H3/b14-13+.
What are the key properties of (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile?
(Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile has a molecular weight of 300.40 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile is sourced from PubChem (CID 164763630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).