3-(1-methylpyrrol-2-yl)prop-2-enoic acid

C8H9NO2 — CID 4962308

IUPAC3-(1-methylpyrrol-2-yl)prop-2-enoic acid
SMILESCn1cccc1C=CC(=O)O
InChIInChI=1S/C8H9NO2/c1-9-6-2-3-7(9)4-5-8(10)11/h2-6H,1H3,(H,10,11)
InChIKeyXCNRMRKBMPBEBG-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.12
Rot. Bonds2

About 3-(1-methylpyrrol-2-yl)prop-2-enoic acid

3-(1-methylpyrrol-2-yl)prop-2-enoic acid (PubChem CID 4962308) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 3-(1-methylpyrrol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-methylpyrrol-2-yl)prop-2-enoic acid
PubChem CID4962308
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name3-(1-methylpyrrol-2-yl)prop-2-enoic acid
SMILESCn1cccc1C=CC(=O)O
InChIInChI=1S/C8H9NO2/c1-9-6-2-3-7(9)4-5-8(10)11/h2-6H,1H3,(H,10,11)
InChIKeyXCNRMRKBMPBEBG-UHFFFAOYSA-N
XLogP1.12
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-methylpyrrol-2-yl)prop-2-enoic acid (CID 4962308) is 3-(1-methylpyrrol-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-methylpyrrol-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-methylpyrrol-2-yl)prop-2-enoic acid is Cn1cccc1C=CC(=O)O.
What is the InChIKey of 3-(1-methylpyrrol-2-yl)prop-2-enoic acid?
The InChIKey is XCNRMRKBMPBEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-9-6-2-3-7(9)4-5-8(10)11/h2-6H,1H3,(H,10,11).
What are the key properties of 3-(1-methylpyrrol-2-yl)prop-2-enoic acid?
3-(1-methylpyrrol-2-yl)prop-2-enoic acid has a molecular weight of 151.16 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 4962308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).