1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one

C11H15NO — CID 79098631

IUPAC1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one
SMILESC=C(C)Cn1ccc(C(=O)CC)c1
InChIInChI=1S/C11H15NO/c1-4-11(13)10-5-6-12(8-10)7-9(2)3/h5-6,8H,2,4,7H2,1,3H3
InChIKeyFBHGRMLFBQNFAM-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.66
Rot. Bonds4

About 1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one

1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one (PubChem CID 79098631) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one
PubChem CID79098631
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one
SMILESC=C(C)Cn1ccc(C(=O)CC)c1
InChIInChI=1S/C11H15NO/c1-4-11(13)10-5-6-12(8-10)7-9(2)3/h5-6,8H,2,4,7H2,1,3H3
InChIKeyFBHGRMLFBQNFAM-UHFFFAOYSA-N
XLogP2.66
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one
CID 79099398
ethyl 2-(3-propanoylpyrrol-1-yl)acetate
CID 79098187
N-ethyl-N-methyl-2-(3-propanoylpyrrol-1-yl)acetamide
CID 79099192
1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one
CID 79172884
N-(4-chlorophenyl)-2-(3-propanoylpyrrol-1-yl)acetamide
CID 79098178
1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098872
N-(3-methoxypropyl)-2-(3-propanoylpyrrol-1-yl)acetamide
CID 79099198
3-methyl-1-(2-methylprop-2-enyl)pyridin-4-one
CID 130577019
4-(3-propanoylpyrrol-1-yl)butanenitrile
CID 79098627
1-[1-[2-(2-ethoxyphenoxy)ethyl]pyrrol-3-yl]propan-1-one
CID 79109199
1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one
CID 106439580
N-methyl-4-(3-propanoylpyrrol-1-yl)butanamide
CID 79098745

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one (CID 79098631) is 1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one is C=C(C)Cn1ccc(C(=O)CC)c1.
What is the InChIKey of 1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one?
The InChIKey is FBHGRMLFBQNFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-4-11(13)10-5-6-12(8-10)7-9(2)3/h5-6,8H,2,4,7H2,1,3H3.
What are the key properties of 1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one?
1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one has a molecular weight of 177.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79098631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).