5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide

C20H16BrN3O4 — CID 155144345

IUPAC5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide
SMILESCOc1ccc(C2C([N+](=O)[O-])C(c3ccccc3)=CC2(C#N)C(N)=O)c(Br)c1
InChIInChI=1S/C20H16BrN3O4/c1-28-13-7-8-14(16(21)9-13)17-18(24(26)27)15(12-5-3-2-4-6-12)10-20(17,11-22)19(23)25/h2-10,17-18H,1H3,(H2,23,25)
InChIKeyFLSCIPILSAYZLI-UHFFFAOYSA-N
MW442.27 g/mol
LogP3.28
Rot. Bonds5

About 5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide

5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide (PubChem CID 155144345) has the molecular formula C20H16BrN3O4 and a molecular weight of 442.27 g/mol. Its IUPAC name is 5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide.

Molecular Properties

Compound Name5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide
PubChem CID155144345
Molecular FormulaC20H16BrN3O4
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC Name5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide
SMILESCOc1ccc(C2C([N+](=O)[O-])C(c3ccccc3)=CC2(C#N)C(N)=O)c(Br)c1
InChIInChI=1S/C20H16BrN3O4/c1-28-13-7-8-14(16(21)9-13)17-18(24(26)27)15(12-5-3-2-4-6-12)10-20(17,11-22)19(23)25/h2-10,17-18H,1H3,(H2,23,25)
InChIKeyFLSCIPILSAYZLI-UHFFFAOYSA-N
XLogP3.28
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide?
The IUPAC name of 5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide (CID 155144345) is 5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide.
What is the SMILES notation for 5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide?
The canonical SMILES for 5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide is COc1ccc(C2C([N+](=O)[O-])C(c3ccccc3)=CC2(C#N)C(N)=O)c(Br)c1.
What is the InChIKey of 5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide?
The InChIKey is FLSCIPILSAYZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4/c1-28-13-7-8-14(16(21)9-13)17-18(24(26)27)15(12-5-3-2-4-6-12)10-20(17,11-22)19(23)25/h2-10,17-18H,1H3,(H2,23,25).
What are the key properties of 5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide?
5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide has a molecular weight of 442.27 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-methoxyphenyl)-1-cyano-4-nitro-3-phenylcyclopent-2-ene-1-carboxamide is sourced from PubChem (CID 155144345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).