2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile

C9H6BrN3 — CID 158985795

IUPAC2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile
SMILESN#CCC1=NCc2ncc(Br)cc21
InChIInChI=1S/C9H6BrN3/c10-6-3-7-8(1-2-11)13-5-9(7)12-4-6/h3-4H,1,5H2
InChIKeyNNYJVDJRSMKXQB-UHFFFAOYSA-N
MW236.07 g/mol
LogP2.06
Rot. Bonds1

About 2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile

2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile (PubChem CID 158985795) has the molecular formula C9H6BrN3 and a molecular weight of 236.07 g/mol. Its IUPAC name is 2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile
PubChem CID158985795
Molecular FormulaC9H6BrN3
Molecular Weight236.07 g/mol
Exact Mass234.97
IUPAC Name2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile
SMILESN#CCC1=NCc2ncc(Br)cc21
InChIInChI=1S/C9H6BrN3/c10-6-3-7-8(1-2-11)13-5-9(7)12-4-6/h3-4H,1,5H2
InChIKeyNNYJVDJRSMKXQB-UHFFFAOYSA-N
XLogP2.06
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 133060944
2-(5-bromo-2-methyl-3-pyridinyl)acetonitrile
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5-bromo-3-(cyanomethyl)pyridine-2-carboxylic acid
CID 175885171
3-bromo-7,8-dihydro-6H-quinolin-5-one
CID 67510937
3-bromo-6-chloro-5-ethyl-7H-cyclopenta[b]pyridine
CID 162009542
4-(5-bromopyrimidin-2-yl)but-3-ynenitrile
CID 170475834
5-bromo-3-morpholin-4-ylpyridine-2-carbonitrile
CID 90456532
3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 166662379
3-bromo-5,6,7,8-tetrahydroquinoline
CID 53485154
2-(5-bromo-2-methyl-4-pyridinyl)acetonitrile
CID 130848882
2-(5-amino-3-bromo-2-pyridinyl)acetonitrile
CID 131070766
2-(5,6,7,8-tetrahydroquinoxalin-2-yl)acetonitrile
CID 84766467

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile?
The IUPAC name of 2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile (CID 158985795) is 2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile?
The canonical SMILES for 2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile is N#CCC1=NCc2ncc(Br)cc21.
What is the InChIKey of 2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile?
The InChIKey is NNYJVDJRSMKXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3/c10-6-3-7-8(1-2-11)13-5-9(7)12-4-6/h3-4H,1,5H2.
What are the key properties of 2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile?
2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile has a molecular weight of 236.07 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-7H-pyrrolo[3,4-b]pyridin-5-yl)acetonitrile is sourced from PubChem (CID 158985795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).