(E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile

C17H18N2O2 — CID 9336109

IUPAC(E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)c2ccco2)c(C)n1C(C)C
InChIInChI=1S/C17H18N2O2/c1-11(2)19-12(3)8-14(13(19)4)9-15(10-18)17(20)16-6-5-7-21-16/h5-9,11H,1-4H3/b15-9+
InChIKeyQKRVORIDDDLTGD-OQLLNIDSSA-N
MW282.34 g/mol
LogP4.07
Rot. Bonds4

About (E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile

(E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile (PubChem CID 9336109) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile
PubChem CID9336109
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)c2ccco2)c(C)n1C(C)C
InChIInChI=1S/C17H18N2O2/c1-11(2)19-12(3)8-14(13(19)4)9-15(10-18)17(20)16-6-5-7-21-16/h5-9,11H,1-4H3/b15-9+
InChIKeyQKRVORIDDDLTGD-OQLLNIDSSA-N
XLogP4.07
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 55505391
(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9335407
(E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 9335518
(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 9335552
benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652159
N-[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 9335339
(E)-2-(furan-2-carbonyl)-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile
CID 9335898
2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 3138086
(E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 9335956
(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9335436
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 8640470
2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile
CID 2822241

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile (CID 9336109) is (E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)C(=O)c2ccco2)c(C)n1C(C)C.
What is the InChIKey of (E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile?
The InChIKey is QKRVORIDDDLTGD-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11(2)19-12(3)8-14(13(19)4)9-15(10-18)17(20)16-6-5-7-21-16/h5-9,11H,1-4H3/b15-9+.
What are the key properties of (E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile?
(E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile has a molecular weight of 282.34 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 9336109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).