3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile

C15H8BrN3O2 — CID 62894090

IUPAC3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CN1C(=O)C(=O)c2cccc(Br)c21
InChIInChI=1S/C15H8BrN3O2/c16-11-5-1-4-10-13(11)19(15(21)14(10)20)8-9-3-2-6-18-12(9)7-17/h1-6H,8H2
InChIKeyLNJRMKOZGJISBN-UHFFFAOYSA-N
MW342.15 g/mol
LogP2.45
Rot. Bonds2

About 3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile

3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile (PubChem CID 62894090) has the molecular formula C15H8BrN3O2 and a molecular weight of 342.15 g/mol. Its IUPAC name is 3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile
PubChem CID62894090
Molecular FormulaC15H8BrN3O2
Molecular Weight342.15 g/mol
Exact Mass340.98
IUPAC Name3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CN1C(=O)C(=O)c2cccc(Br)c21
InChIInChI=1S/C15H8BrN3O2/c16-11-5-1-4-10-13(11)19(15(21)14(10)20)8-9-3-2-6-18-12(9)7-17/h1-6H,8H2
InChIKeyLNJRMKOZGJISBN-UHFFFAOYSA-N
XLogP2.45
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile (CID 62894090) is 3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile is N#Cc1ncccc1CN1C(=O)C(=O)c2cccc(Br)c21.
What is the InChIKey of 3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is LNJRMKOZGJISBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrN3O2/c16-11-5-1-4-10-13(11)19(15(21)14(10)20)8-9-3-2-6-18-12(9)7-17/h1-6H,8H2.
What are the key properties of 3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile?
3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 342.15 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 62894090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).