(2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid

C10H8N2O2 — CID 19772717

IUPAC(2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid
SMILESN#C/C(=C\C=C\c1ccc[nH]1)C(=O)O
InChIInChI=1S/C10H8N2O2/c11-7-8(10(13)14)3-1-4-9-5-2-6-12-9/h1-6,12H,(H,13,14)/b4-1+,8-3+
InChIKeyIIBGXGBPRBEPRE-ZOVTWTBISA-N
MW188.19 g/mol
LogP1.56
Rot. Bonds3

About (2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid

(2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid (PubChem CID 19772717) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is (2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid
PubChem CID19772717
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name(2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid
SMILESN#C/C(=C\C=C\c1ccc[nH]1)C(=O)O
InChIInChI=1S/C10H8N2O2/c11-7-8(10(13)14)3-1-4-9-5-2-6-12-9/h1-6,12H,(H,13,14)/b4-1+,8-3+
InChIKeyIIBGXGBPRBEPRE-ZOVTWTBISA-N
XLogP1.56
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid
CID 19772799
(E)-3-(1H-pyrrol-2-yl)prop-2-enoic acid
CID 10154086
(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid
CID 88857698
(2Z)-2-cyano-5,5-diphenylpenta-2,4-dienoic acid
CID 21107835
(E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide
CID 24650034
2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 2803264
(Z)-2-cyano-N-cyclopropyl-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 787842
(2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid
CID 19772780
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 126384232
(2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid
CID 19772703
(2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid
CID 89387177
(2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid
CID 19772826

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid (CID 19772717) is (2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid is N#C/C(=C\C=C\c1ccc[nH]1)C(=O)O.
What is the InChIKey of (2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid?
The InChIKey is IIBGXGBPRBEPRE-ZOVTWTBISA-N. The full InChI is InChI=1S/C10H8N2O2/c11-7-8(10(13)14)3-1-4-9-5-2-6-12-9/h1-6,12H,(H,13,14)/b4-1+,8-3+.
What are the key properties of (2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid?
(2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid has a molecular weight of 188.19 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 19772717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).