2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile

C21H14BrN3O3 — CID 44514844

IUPAC2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile
SMILESN#CC(Br)C(=O)N1NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C21H14BrN3O3/c22-14(9-23)20(27)25-21(28)18-16-12-7-3-1-5-10(12)15(17(18)19(26)24-25)11-6-2-4-8-13(11)16/h1-8,14-18H,(H,24,26)
InChIKeyKUYXYJYTQQCJGH-UHFFFAOYSA-N
MW436.27 g/mol
LogP2.20
Rot. Bonds1

About 2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile

2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile (PubChem CID 44514844) has the molecular formula C21H14BrN3O3 and a molecular weight of 436.27 g/mol. Its IUPAC name is 2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile
PubChem CID44514844
Molecular FormulaC21H14BrN3O3
Molecular Weight436.27 g/mol
Exact Mass435.02
IUPAC Name2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile
SMILESN#CC(Br)C(=O)N1NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C21H14BrN3O3/c22-14(9-23)20(27)25-21(28)18-16-12-7-3-1-5-10(12)15(17(18)19(26)24-25)11-6-2-4-8-13(11)16/h1-8,14-18H,(H,24,26)
InChIKeyKUYXYJYTQQCJGH-UHFFFAOYSA-N
XLogP2.20
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile?
The IUPAC name of 2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile (CID 44514844) is 2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile is N#CC(Br)C(=O)N1NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.
What is the InChIKey of 2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile?
The InChIKey is KUYXYJYTQQCJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O3/c22-14(9-23)20(27)25-21(28)18-16-12-7-3-1-5-10(12)15(17(18)19(26)24-25)11-6-2-4-8-13(11)16/h1-8,14-18H,(H,24,26).
What are the key properties of 2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile?
2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile has a molecular weight of 436.27 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(3,6-dioxo-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 44514844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).