1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione

C10H13NO2 — CID 45116144

IUPAC1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1[nH]c(C)cc1C
InChIInChI=1S/C10H13NO2/c1-6-4-7(2)11-10(6)9(13)5-8(3)12/h4,11H,5H2,1-3H3
InChIKeyPIBXYFOFERHYQW-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.79
Rot. Bonds3

About 1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione

1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione (PubChem CID 45116144) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione
PubChem CID45116144
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1[nH]c(C)cc1C
InChIInChI=1S/C10H13NO2/c1-6-4-7(2)11-10(6)9(13)5-8(3)12/h4,11H,5H2,1-3H3
InChIKeyPIBXYFOFERHYQW-UHFFFAOYSA-N
XLogP1.79
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1H-pyrrole-2-carbohydrazide
CID 45084349
3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide
CID 130778455
1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
CID 144612381
N-(2-amino-2-methylpropyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 119628873
3,5-dimethyl-N-prop-2-enyl-1H-pyrrole-2-carboxamide
CID 131086310
N-(2-aminocyclopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 130762927
pentakis(oxygen(2-));pentane-2,4-dione;bis(vanadium)
CID 158275345
(4-chlorophenyl)-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 122368732
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
N-ethylsulfonyl-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 167792286
1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione
CID 121221933
1-(2,5-dimethyl-1H-pyrrol-3-yl)propan-1-one
CID 67574339

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione (CID 45116144) is 1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione is CC(=O)CC(=O)c1[nH]c(C)cc1C.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione?
The InChIKey is PIBXYFOFERHYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6-4-7(2)11-10(6)9(13)5-8(3)12/h4,11H,5H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione?
1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione has a molecular weight of 179.22 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione is sourced from PubChem (CID 45116144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).