(5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole

C12H19N — CID 89219504

IUPAC(5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole
SMILESCCC1=C(C)/C(=C\C(C)C)N=C1C
InChIInChI=1S/C12H19N/c1-6-11-9(4)12(7-8(2)3)13-10(11)5/h7-8H,6H2,1-5H3/b12-7+
InChIKeyPYVRZPPUNCDLGN-KPKJPENVSA-N
MW177.29 g/mol
LogP3.73
Rot. Bonds2

About (5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole

(5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole (PubChem CID 89219504) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole.

Molecular Properties

Compound Name(5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole
PubChem CID89219504
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole
SMILESCCC1=C(C)/C(=C\C(C)C)N=C1C
InChIInChI=1S/C12H19N/c1-6-11-9(4)12(7-8(2)3)13-10(11)5/h7-8H,6H2,1-5H3/b12-7+
InChIKeyPYVRZPPUNCDLGN-KPKJPENVSA-N
XLogP3.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole?
The IUPAC name of (5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole (CID 89219504) is (5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole.
What is the SMILES notation for (5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole?
The canonical SMILES for (5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole is CCC1=C(C)/C(=C\C(C)C)N=C1C.
What is the InChIKey of (5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole?
The InChIKey is PYVRZPPUNCDLGN-KPKJPENVSA-N. The full InChI is InChI=1S/C12H19N/c1-6-11-9(4)12(7-8(2)3)13-10(11)5/h7-8H,6H2,1-5H3/b12-7+.
What are the key properties of (5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole?
(5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole has a molecular weight of 177.29 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-2,4-dimethyl-5-(2-methylpropylidene)pyrrole is sourced from PubChem (CID 89219504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).