(E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one

C11H15NO — CID 159419126

IUPAC(E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/C1=CCC=N1
InChIInChI=1S/C11H15NO/c1-11(2,3)10(13)7-6-9-5-4-8-12-9/h5-8H,4H2,1-3H3/b7-6+
InChIKeyIUWNSRZXADPSLF-VOTSOKGWSA-N
MW177.25 g/mol
LogP2.52
Rot. Bonds2

About (E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one

(E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one (PubChem CID 159419126) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one
PubChem CID159419126
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/C1=CCC=N1
InChIInChI=1S/C11H15NO/c1-11(2,3)10(13)7-6-9-5-4-8-12-9/h5-8H,4H2,1-3H3/b7-6+
InChIKeyIUWNSRZXADPSLF-VOTSOKGWSA-N
XLogP2.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 57237387
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CID 118458013
(4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one
CID 123383619
(4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one
CID 123808144
2,2-dimethyl-1-(3H-pyrrol-5-yl)propan-1-one
CID 126491897
1-[(4E)-4-[(Z)-pent-2-enylidene]-3H-pyridin-6-yl]ethanone
CID 143293846
(3E)-3-ethenyl-5-(ethylideneamino)-6-methylhepta-3,5-dien-2-one
CID 156810806
(E)-4,4-dimethyl-1-(3H-pyrrol-2-yl)pent-1-en-3-one
CID 158499102
(E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one
CID 160973569
(E)-4-(3H-pyrrol-5-yl)but-3-en-2-one
CID 161143656

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one?
The IUPAC name of (E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one (CID 159419126) is (E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one?
The canonical SMILES for (E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one is CC(C)(C)C(=O)/C=C/C1=CCC=N1.
What is the InChIKey of (E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one?
The InChIKey is IUWNSRZXADPSLF-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H15NO/c1-11(2,3)10(13)7-6-9-5-4-8-12-9/h5-8H,4H2,1-3H3/b7-6+.
What are the key properties of (E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one?
(E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one has a molecular weight of 177.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-1-(3H-pyrrol-5-yl)pent-1-en-3-one is sourced from PubChem (CID 159419126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).