2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid

C10H13NO2 — CID 67983114

IUPAC2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid
SMILESC=CCn1cc(C)c(C(=O)O)c1C
InChIInChI=1S/C10H13NO2/c1-4-5-11-6-7(2)9(8(11)3)10(12)13/h4,6H,1,5H2,2-3H3,(H,12,13)
InChIKeyXENOZYHDEBAAHE-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.99
Rot. Bonds3

About 2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid

2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid (PubChem CID 67983114) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid
PubChem CID67983114
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid
SMILESC=CCn1cc(C)c(C(=O)O)c1C
InChIInChI=1S/C10H13NO2/c1-4-5-11-6-7(2)9(8(11)3)10(12)13/h4,6H,1,5H2,2-3H3,(H,12,13)
InChIKeyXENOZYHDEBAAHE-UHFFFAOYSA-N
XLogP1.99
TPSA42.23 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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid (CID 67983114) is 2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid is C=CCn1cc(C)c(C(=O)O)c1C.
What is the InChIKey of 2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid?
The InChIKey is XENOZYHDEBAAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-4-5-11-6-7(2)9(8(11)3)10(12)13/h4,6H,1,5H2,2-3H3,(H,12,13).
What are the key properties of 2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid?
2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid has a molecular weight of 179.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid is sourced from PubChem (CID 67983114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).