3-but-2-enylidene-4-methyl-2,4-dihydropyrrole

C9H13N — CID 90915452

IUPAC3-but-2-enylidene-4-methyl-2,4-dihydropyrrole
SMILESCC=CC=C1CN=CC1C
InChIInChI=1S/C9H13N/c1-3-4-5-9-7-10-6-8(9)2/h3-6,8H,7H2,1-2H3
InChIKeyMHWPQDQXUKKMLJ-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.21
Rot. Bonds1

About 3-but-2-enylidene-4-methyl-2,4-dihydropyrrole

3-but-2-enylidene-4-methyl-2,4-dihydropyrrole (PubChem CID 90915452) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3-but-2-enylidene-4-methyl-2,4-dihydropyrrole.

Molecular Properties

Compound Name3-but-2-enylidene-4-methyl-2,4-dihydropyrrole
PubChem CID90915452
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3-but-2-enylidene-4-methyl-2,4-dihydropyrrole
SMILESCC=CC=C1CN=CC1C
InChIInChI=1S/C9H13N/c1-3-4-5-9-7-10-6-8(9)2/h3-6,8H,7H2,1-2H3
InChIKeyMHWPQDQXUKKMLJ-UHFFFAOYSA-N
XLogP2.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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3-Butylidene-2,4-dihydropyrrole
CID 91001914

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enylidene-4-methyl-2,4-dihydropyrrole?
The IUPAC name of 3-but-2-enylidene-4-methyl-2,4-dihydropyrrole (CID 90915452) is 3-but-2-enylidene-4-methyl-2,4-dihydropyrrole.
What is the SMILES notation for 3-but-2-enylidene-4-methyl-2,4-dihydropyrrole?
The canonical SMILES for 3-but-2-enylidene-4-methyl-2,4-dihydropyrrole is CC=CC=C1CN=CC1C.
What is the InChIKey of 3-but-2-enylidene-4-methyl-2,4-dihydropyrrole?
The InChIKey is MHWPQDQXUKKMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-3-4-5-9-7-10-6-8(9)2/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-but-2-enylidene-4-methyl-2,4-dihydropyrrole?
3-but-2-enylidene-4-methyl-2,4-dihydropyrrole has a molecular weight of 135.21 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enylidene-4-methyl-2,4-dihydropyrrole is sourced from PubChem (CID 90915452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).