2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione

C13H15NO2 — CID 2741317

IUPAC2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione
SMILESCc1cc(C)c(C=C2C(=O)CCCC2=O)[nH]1
InChIInChI=1S/C13H15NO2/c1-8-6-9(2)14-11(8)7-10-12(15)4-3-5-13(10)16/h6-7,14H,3-5H2,1-2H3
InChIKeyPVLRNJJPSDCUPI-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.34
Rot. Bonds1

About 2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione

2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione (PubChem CID 2741317) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione
PubChem CID2741317
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione
SMILESCc1cc(C)c(C=C2C(=O)CCCC2=O)[nH]1
InChIInChI=1S/C13H15NO2/c1-8-6-9(2)14-11(8)7-10-12(15)4-3-5-13(10)16/h6-7,14H,3-5H2,1-2H3
InChIKeyPVLRNJJPSDCUPI-UHFFFAOYSA-N
XLogP2.34
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione (CID 2741317) is 2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione is Cc1cc(C)c(C=C2C(=O)CCCC2=O)[nH]1.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione?
The InChIKey is PVLRNJJPSDCUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-8-6-9(2)14-11(8)7-10-12(15)4-3-5-13(10)16/h6-7,14H,3-5H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione?
2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione has a molecular weight of 217.27 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 2741317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).