1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid

C10H16NO2+ — CID 91589303

IUPAC1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid
SMILESCC=CC1=C(C)C[N+](C)(C(=O)O)C1
InChIInChI=1S/C10H15NO2/c1-4-5-9-7-11(3,10(12)13)6-8(9)2/h4-5H,6-7H2,1-3H3/p+1
InChIKeyGRRRMERBRUUNMO-UHFFFAOYSA-O
MW182.24 g/mol
LogP2.02
Rot. Bonds1

About 1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid

1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid (PubChem CID 91589303) has the molecular formula C10H16NO2+ and a molecular weight of 182.24 g/mol. Its IUPAC name is 1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid
PubChem CID91589303
Molecular FormulaC10H16NO2+
Molecular Weight182.24 g/mol
Exact Mass182.12
IUPAC Name1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid
SMILESCC=CC1=C(C)C[N+](C)(C(=O)O)C1
InChIInChI=1S/C10H15NO2/c1-4-5-9-7-11(3,10(12)13)6-8(9)2/h4-5H,6-7H2,1-3H3/p+1
InChIKeyGRRRMERBRUUNMO-UHFFFAOYSA-O
XLogP2.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid?
The IUPAC name of 1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid (CID 91589303) is 1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid is CC=CC1=C(C)C[N+](C)(C(=O)O)C1.
What is the InChIKey of 1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid?
The InChIKey is GRRRMERBRUUNMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15NO2/c1-4-5-9-7-11(3,10(12)13)6-8(9)2/h4-5H,6-7H2,1-3H3/p+1.
What are the key properties of 1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid?
1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid has a molecular weight of 182.24 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid is sourced from PubChem (CID 91589303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).