4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide

C12H14N2O2 — CID 100611029

IUPAC4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide
SMILESC#CCN(C)C(=O)c1cc(C(C)=O)cn1C
InChIInChI=1S/C12H14N2O2/c1-5-6-13(3)12(16)11-7-10(9(2)15)8-14(11)4/h1,7-8H,6H2,2-4H3
InChIKeyDLRBNMLZMLIHBY-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.93
Rot. Bonds3

About 4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide

4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide (PubChem CID 100611029) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide
PubChem CID100611029
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide
SMILESC#CCN(C)C(=O)c1cc(C(C)=O)cn1C
InChIInChI=1S/C12H14N2O2/c1-5-6-13(3)12(16)11-7-10(9(2)15)8-14(11)4/h1,7-8H,6H2,2-4H3
InChIKeyDLRBNMLZMLIHBY-UHFFFAOYSA-N
XLogP0.93
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide (CID 100611029) is 4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide is C#CCN(C)C(=O)c1cc(C(C)=O)cn1C.
What is the InChIKey of 4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide?
The InChIKey is DLRBNMLZMLIHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-5-6-13(3)12(16)11-7-10(9(2)15)8-14(11)4/h1,7-8H,6H2,2-4H3.
What are the key properties of 4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide?
4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide has a molecular weight of 218.26 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N,1-dimethyl-N-prop-2-ynylpyrrole-2-carboxamide is sourced from PubChem (CID 100611029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).