3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid

C10H11NO2 — CID 84616653

IUPAC3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid
SMILESC#CCn1c(C)cc(C)c1C(=O)O
InChIInChI=1S/C10H11NO2/c1-4-5-11-8(3)6-7(2)9(11)10(12)13/h1,6H,5H2,2-3H3,(H,12,13)
InChIKeyBMPLXCYWPCOMHL-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.44
Rot. Bonds2

About 3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid

3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid (PubChem CID 84616653) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid
PubChem CID84616653
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid
SMILESC#CCn1c(C)cc(C)c1C(=O)O
InChIInChI=1S/C10H11NO2/c1-4-5-11-8(3)6-7(2)9(11)10(12)13/h1,6H,5H2,2-3H3,(H,12,13)
InChIKeyBMPLXCYWPCOMHL-UHFFFAOYSA-N
XLogP1.44
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid (CID 84616653) is 3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid is C#CCn1c(C)cc(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid?
The InChIKey is BMPLXCYWPCOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-4-5-11-8(3)6-7(2)9(11)10(12)13/h1,6H,5H2,2-3H3,(H,12,13).
What are the key properties of 3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid?
3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid has a molecular weight of 177.20 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid is sourced from PubChem (CID 84616653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).