3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole

C13H21N — CID 146560705

IUPAC3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole
SMILESCC/C=C\c1c(C(C)C)cn(C)c1C
InChIInChI=1S/C13H21N/c1-6-7-8-12-11(4)14(5)9-13(12)10(2)3/h7-10H,6H2,1-5H3/b8-7-
InChIKeyJSQPJXKLVHXMBA-FPLPWBNLSA-N
MW191.32 g/mol
LogP3.88
Rot. Bonds3

About 3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole

3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole (PubChem CID 146560705) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole.

Molecular Properties

Compound Name3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole
PubChem CID146560705
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole
SMILESCC/C=C\c1c(C(C)C)cn(C)c1C
InChIInChI=1S/C13H21N/c1-6-7-8-12-11(4)14(5)9-13(12)10(2)3/h7-10H,6H2,1-5H3/b8-7-
InChIKeyJSQPJXKLVHXMBA-FPLPWBNLSA-N
XLogP3.88
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole?
The IUPAC name of 3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole (CID 146560705) is 3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole.
What is the SMILES notation for 3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole?
The canonical SMILES for 3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole is CC/C=C\c1c(C(C)C)cn(C)c1C.
What is the InChIKey of 3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole?
The InChIKey is JSQPJXKLVHXMBA-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H21N/c1-6-7-8-12-11(4)14(5)9-13(12)10(2)3/h7-10H,6H2,1-5H3/b8-7-.
What are the key properties of 3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole?
3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole has a molecular weight of 191.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-1-enyl]-1,2-dimethyl-4-propan-2-ylpyrrole is sourced from PubChem (CID 146560705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).