3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid

C16H11N3O2 — CID 69242044

IUPAC3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid
SMILESCc1[nH]c(C=CC(=O)O)c(C#N)c1-c1ccc(C#N)cc1
InChIInChI=1S/C16H11N3O2/c1-10-16(12-4-2-11(8-17)3-5-12)13(9-18)14(19-10)6-7-15(20)21/h2-7,19H,1H3,(H,20,21)
InChIKeyRGVNVMSQENBASH-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.83
Rot. Bonds3

About 3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid

3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid (PubChem CID 69242044) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid
PubChem CID69242044
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid
SMILESCc1[nH]c(C=CC(=O)O)c(C#N)c1-c1ccc(C#N)cc1
InChIInChI=1S/C16H11N3O2/c1-10-16(12-4-2-11(8-17)3-5-12)13(9-18)14(19-10)6-7-15(20)21/h2-7,19H,1H3,(H,20,21)
InChIKeyRGVNVMSQENBASH-UHFFFAOYSA-N
XLogP2.83
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methyl-1H-indol-3-yl)benzonitrile
CID 39231480
(E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 170766319
3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
(E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid
CID 70192814
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid
CID 118997820
(E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid
CID 15136416
(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
CID 69013043
(E)-3-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid
CID 82295029
(E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid
CID 171027012

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid (CID 69242044) is 3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid is Cc1[nH]c(C=CC(=O)O)c(C#N)c1-c1ccc(C#N)cc1.
What is the InChIKey of 3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is RGVNVMSQENBASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c1-10-16(12-4-2-11(8-17)3-5-12)13(9-18)14(19-10)6-7-15(20)21/h2-7,19H,1H3,(H,20,21).
What are the key properties of 3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid?
3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 277.28 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 69242044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).