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

C12H12N2O2 — CID 19772799

IUPAC(2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid
SMILESCCn1cccc1/C=C/C=C(\C#N)C(=O)O
InChIInChI=1S/C12H12N2O2/c1-2-14-8-4-7-11(14)6-3-5-10(9-13)12(15)16/h3-8H,2H2,1H3,(H,15,16)/b6-3+,10-5+
InChIKeyRBMAEBICDUSVNK-GKCARTHVSA-N
MW216.24 g/mol
LogP2.06
Rot. Bonds4

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

(2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid (PubChem CID 19772799) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid
PubChem CID19772799
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid
SMILESCCn1cccc1/C=C/C=C(\C#N)C(=O)O
InChIInChI=1S/C12H12N2O2/c1-2-14-8-4-7-11(14)6-3-5-10(9-13)12(15)16/h3-8H,2H2,1H3,(H,15,16)/b6-3+,10-5+
InChIKeyRBMAEBICDUSVNK-GKCARTHVSA-N
XLogP2.06
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.06
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)-1H-pyrrol-3-yl]acrylic acid
CID 2405054
(2E)-3-(1-Methyl-1h-pyrrol-2-yl)acrylic acid
CID 6235482
2-Cyano-3-(3-pyridinyl)acrylic acid
CID 5706817
2-Cyano-3-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)acrylic acid
CID 2512422
2-Methyl-3-(1-methyl-5-pyridin-3-ylmethyl-1H-pyrrol-2-yl)-acrylic acid
CID 44382602
3-(1-Ethyl-5-pyridin-3-ylmethyl-1H-pyrrol-2-yl)-2-methyl-acrylic acid
CID 44382697
3-(1-tert-Butyl-5-pyridin-3-ylmethyl-1H-pyrrol-3-yl)-2-methyl-acrylic acid
CID 44383252
2-cyano-3-(1-cyclohexyl-2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
CID 2416322
3-(1-methylpyrrol-2-yl)prop-2-enoic Acid
CID 4962308
Ethyl 2-cyano-3-(1H-pyrrol-2-YL)-2-propenoate
CID 6019694
3-(1-butyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-cyanoprop-2-enoic acid
CID 2113261
2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid
CID 5940666

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid (CID 19772799) is (2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid is CCn1cccc1/C=C/C=C(\C#N)C(=O)O.
What is the InChIKey of (2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid?
The InChIKey is RBMAEBICDUSVNK-GKCARTHVSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-14-8-4-7-11(14)6-3-5-10(9-13)12(15)16/h3-8H,2H2,1H3,(H,15,16)/b6-3+,10-5+.
What are the key properties of (2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid?
(2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid has a molecular weight of 216.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 19772799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).