diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate

C28H23BrN2O4 — CID 15514267

IUPACdiethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)c1c2c(C#N)c3cccccc-3c2c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C28H23BrN2O4/c1-4-34-24(32)15-22(28(33)35-5-2)27-26-23(16-30)20-9-7-6-8-10-21(20)25(26)17(3)31(27)19-13-11-18(29)12-14-19/h6-15H,4-5H2,1-3H3/b22-15-
InChIKeyLHWKUBSCEFSKET-JCMHNJIXSA-N
MW531.41 g/mol
LogP6.19
Rot. Bonds6

About diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate

diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate (PubChem CID 15514267) has the molecular formula C28H23BrN2O4 and a molecular weight of 531.41 g/mol. Its IUPAC name is diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
PubChem CID15514267
Molecular FormulaC28H23BrN2O4
Molecular Weight531.41 g/mol
Exact Mass530.08
IUPAC Namediethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)c1c2c(C#N)c3cccccc-3c2c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C28H23BrN2O4/c1-4-34-24(32)15-22(28(33)35-5-2)27-26-23(16-30)20-9-7-6-8-10-21(20)25(26)17(3)31(27)19-13-11-18(29)12-14-19/h6-15H,4-5H2,1-3H3/b22-15-
InChIKeyLHWKUBSCEFSKET-JCMHNJIXSA-N
XLogP6.19
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.41
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate (CID 15514267) is diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)c1c2c(C#N)c3cccccc-3c2c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate?
The InChIKey is LHWKUBSCEFSKET-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H23BrN2O4/c1-4-34-24(32)15-22(28(33)35-5-2)27-26-23(16-30)20-9-7-6-8-10-21(20)25(26)17(3)31(27)19-13-11-18(29)12-14-19/h6-15H,4-5H2,1-3H3/b22-15-.
What are the key properties of diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate?
diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate has a molecular weight of 531.41 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate is sourced from PubChem (CID 15514267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).