(Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate

C14H17N2O2- — CID 2113262

IUPAC(Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
SMILESCCCCn1c(C)cc(/C=C(/C#N)C(=O)[O-])c1C
InChIInChI=1S/C14H18N2O2/c1-4-5-6-16-10(2)7-12(11(16)3)8-13(9-15)14(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)/p-1/b13-8-
InChIKeyYMSKSICYXFGCLY-JYRVWZFOSA-M
MW245.30 g/mol
LogP1.56
Rot. Bonds5

About (Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate

(Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate (PubChem CID 2113262) has the molecular formula C14H17N2O2- and a molecular weight of 245.30 g/mol. Its IUPAC name is (Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name(Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
PubChem CID2113262
Molecular FormulaC14H17N2O2-
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name(Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
SMILESCCCCn1c(C)cc(/C=C(/C#N)C(=O)[O-])c1C
InChIInChI=1S/C14H18N2O2/c1-4-5-6-16-10(2)7-12(11(16)3)8-13(9-15)14(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)/p-1/b13-8-
InChIKeyYMSKSICYXFGCLY-JYRVWZFOSA-M
XLogP1.56
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.56
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

(4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 8763862
phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 7837280
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 94335741
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 2416311
2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide
CID 103598942
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 52537314
(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 78838079
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 132971028
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 16569873
[2-oxo-2-(propylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546641

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate?
The IUPAC name of (Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate (CID 2113262) is (Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for (Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for (Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate is CCCCn1c(C)cc(/C=C(/C#N)C(=O)[O-])c1C.
What is the InChIKey of (Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate?
The InChIKey is YMSKSICYXFGCLY-JYRVWZFOSA-M. The full InChI is InChI=1S/C14H18N2O2/c1-4-5-6-16-10(2)7-12(11(16)3)8-13(9-15)14(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)/p-1/b13-8-.
What are the key properties of (Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate?
(Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate has a molecular weight of 245.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 2113262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).