(5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one

C16H22N2O — CID 11615854

IUPAC(5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one
SMILESCCCCC1=C(C)/C(=C/c2[nH]c(C)cc2C)NC1=O
InChIInChI=1S/C16H22N2O/c1-5-6-7-13-12(4)15(18-16(13)19)9-14-10(2)8-11(3)17-14/h8-9,17H,5-7H2,1-4H3,(H,18,19)/b15-9-
InChIKeyUAQAWQJDWNPJDR-DHDCSXOGSA-N
MW258.36 g/mol
LogP3.61
Rot. Bonds4

About (5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one

(5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one (PubChem CID 11615854) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one.

Molecular Properties

Compound Name(5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one
PubChem CID11615854
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name(5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one
SMILESCCCCC1=C(C)/C(=C/c2[nH]c(C)cc2C)NC1=O
InChIInChI=1S/C16H22N2O/c1-5-6-7-13-12(4)15(18-16(13)19)9-14-10(2)8-11(3)17-14/h8-9,17H,5-7H2,1-4H3,(H,18,19)/b15-9-
InChIKeyUAQAWQJDWNPJDR-DHDCSXOGSA-N
XLogP3.61
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one?
The IUPAC name of (5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one (CID 11615854) is (5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one.
What is the SMILES notation for (5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one?
The canonical SMILES for (5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one is CCCCC1=C(C)/C(=C/c2[nH]c(C)cc2C)NC1=O.
What is the InChIKey of (5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one?
The InChIKey is UAQAWQJDWNPJDR-DHDCSXOGSA-N. The full InChI is InChI=1S/C16H22N2O/c1-5-6-7-13-12(4)15(18-16(13)19)9-14-10(2)8-11(3)17-14/h8-9,17H,5-7H2,1-4H3,(H,18,19)/b15-9-.
What are the key properties of (5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one?
(5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one has a molecular weight of 258.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one is sourced from PubChem (CID 11615854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).