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

C9H8N2O2 — CID 54462785

IUPAC2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid
SMILESCn1ccc(C=C(C#N)C(=O)O)c1
InChIInChI=1S/C9H8N2O2/c1-11-3-2-7(6-11)4-8(5-10)9(12)13/h2-4,6H,1H3,(H,12,13)
InChIKeyXCTIYFPTGOBDMT-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.02
Rot. Bonds2

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

2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid (PubChem CID 54462785) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid
PubChem CID54462785
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid
SMILESCn1ccc(C=C(C#N)C(=O)O)c1
InChIInChI=1S/C9H8N2O2/c1-11-3-2-7(6-11)4-8(5-10)9(12)13/h2-4,6H,1H3,(H,12,13)
InChIKeyXCTIYFPTGOBDMT-UHFFFAOYSA-N
XLogP1.02
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid
CID 67832395
(E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide
CID 50853543
2-cyano-3-(furan-3-yl)prop-2-enoic acid
CID 54244772
3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
CID 123552217
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
CID 73116628
(Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid
CID 115578586
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 178195372
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid
CID 99646704
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid (CID 54462785) is 2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid is Cn1ccc(C=C(C#N)C(=O)O)c1.
What is the InChIKey of 2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid?
The InChIKey is XCTIYFPTGOBDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-11-3-2-7(6-11)4-8(5-10)9(12)13/h2-4,6H,1H3,(H,12,13).
What are the key properties of 2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid?
2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid has a molecular weight of 176.17 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 54462785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).