(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate

C16H12BrN2O2- — CID 7063212

IUPAC(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)[O-])c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2/c1-10-7-12(8-13(9-18)16(20)21)11(2)19(10)15-5-3-14(17)4-6-15/h3-8H,1-2H3,(H,20,21)/p-1/b13-8+
InChIKeyQDQMGHVOSSWKGS-MDWZMJQESA-M
MW344.19 g/mol
LogP2.51
Rot. Bonds3

About (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate

(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate (PubChem CID 7063212) has the molecular formula C16H12BrN2O2- and a molecular weight of 344.19 g/mol. Its IUPAC name is (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
PubChem CID7063212
Molecular FormulaC16H12BrN2O2-
Molecular Weight344.19 g/mol
Exact Mass343.01
IUPAC Name(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)[O-])c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2/c1-10-7-12(8-13(9-18)16(20)21)11(2)19(10)15-5-3-14(17)4-6-15/h3-8H,1-2H3,(H,20,21)/p-1/b13-8+
InChIKeyQDQMGHVOSSWKGS-MDWZMJQESA-M
XLogP2.51
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1269359
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 2871794
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 16510274
(E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
CID 21215997
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
CID 2106679
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5344688
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438
3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1270925

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
The IUPAC name of (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate (CID 7063212) is (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)[O-])c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
The InChIKey is QDQMGHVOSSWKGS-MDWZMJQESA-M. The full InChI is InChI=1S/C16H13BrN2O2/c1-10-7-12(8-13(9-18)16(20)21)11(2)19(10)15-5-3-14(17)4-6-15/h3-8H,1-2H3,(H,20,21)/p-1/b13-8+.
What are the key properties of (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate has a molecular weight of 344.19 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 7063212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).