(E)-3-(1-methylpyrrol-2-yl)prop-2-enoate

C8H8NO2- — CID 7129065

IUPAC(E)-3-(1-methylpyrrol-2-yl)prop-2-enoate
SMILESCn1cccc1/C=C/C(=O)[O-]
InChIInChI=1S/C8H9NO2/c1-9-6-2-3-7(9)4-5-8(10)11/h2-6H,1H3,(H,10,11)/p-1/b5-4+
InChIKeyXCNRMRKBMPBEBG-SNAWJCMRSA-M
MW150.16 g/mol
LogP-0.21
Rot. Bonds2

About (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate

(E)-3-(1-methylpyrrol-2-yl)prop-2-enoate (PubChem CID 7129065) has the molecular formula C8H8NO2- and a molecular weight of 150.16 g/mol. Its IUPAC name is (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(1-methylpyrrol-2-yl)prop-2-enoate
PubChem CID7129065
Molecular FormulaC8H8NO2-
Molecular Weight150.16 g/mol
Exact Mass150.06
IUPAC Name(E)-3-(1-methylpyrrol-2-yl)prop-2-enoate
SMILESCn1cccc1/C=C/C(=O)[O-]
InChIInChI=1S/C8H9NO2/c1-9-6-2-3-7(9)4-5-8(10)11/h2-6H,1H3,(H,10,11)/p-1/b5-4+
InChIKeyXCNRMRKBMPBEBG-SNAWJCMRSA-M
XLogP-0.21
TPSA45.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate?
The IUPAC name of (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate (CID 7129065) is (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate?
The canonical SMILES for (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate is Cn1cccc1/C=C/C(=O)[O-].
What is the InChIKey of (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate?
The InChIKey is XCNRMRKBMPBEBG-SNAWJCMRSA-M. 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)/p-1/b5-4+.
What are the key properties of (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate?
(E)-3-(1-methylpyrrol-2-yl)prop-2-enoate has a molecular weight of 150.16 g/mol, XLogP of -0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 7129065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).