ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate

C10H10N2O2 — CID 6019694

IUPACethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc[nH]1
InChIInChI=1S/C10H10N2O2/c1-2-14-10(13)8(7-11)6-9-4-3-5-12-9/h3-6,12H,2H2,1H3/b8-6+
InChIKeyJJTFAXVYCAUFPP-SOFGYWHQSA-N
MW190.20 g/mol
LogP1.48
Rot. Bonds3

About ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate

ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate (PubChem CID 6019694) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate
PubChem CID6019694
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Nameethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc[nH]1
InChIInChI=1S/C10H10N2O2/c1-2-14-10(13)8(7-11)6-9-4-3-5-12-9/h3-6,12H,2H2,1H3/b8-6+
InChIKeyJJTFAXVYCAUFPP-SOFGYWHQSA-N
XLogP1.48
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.48
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

2H-Pyran-2-one, 6-(8-(3-chloro-1H-pyrrol-2-yl)-1-methyl-1,3,5,7-octatetraenyl)-4-methoxy-3-methyl-, (Z,E,E,E)-
CID 6448763
2,2-Dimethyl-5-(1H-pyrrol-2-ylmethylene)-1,3-dioxane-4,6-dione
CID 332918
Auxarconjugatin A
CID 12161899
Ethyl 2-cyano-3-(1H-indol-3-yl)acrylate
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Rumbrin
CID 9841704
2-(piperidinocarbonyl)-3-(1H-pyrrol-2-yl)acrylonitrile
CID 5713426
12E-Bromoisorumbrin
CID 16216410
(2E)-3-(1H-pyrrol-2-yl)prop-2-enoic acid
CID 10154086
2-Cyano-N-cyclopropyl-3-(1H-pyrrol-2-yl)-acrylamide
CID 5767302
ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate
CID 162647746
ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate
CID 162673605
12E-Dechloroisorumbrin
CID 16216411

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate (CID 6019694) is ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc[nH]1.
What is the InChIKey of ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate?
The InChIKey is JJTFAXVYCAUFPP-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-2-14-10(13)8(7-11)6-9-4-3-5-12-9/h3-6,12H,2H2,1H3/b8-6+.
What are the key properties of ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate has a molecular weight of 190.20 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 6019694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).