2-(3-bromo-2H-indazol-4-yl)acetonitrile

C9H6BrN3 — CID 84797968

IUPAC2-(3-bromo-2H-indazol-4-yl)acetonitrile
SMILESN#CCc1cccc2n[nH]c(Br)c12
InChIInChI=1S/C9H6BrN3/c10-9-8-6(4-5-11)2-1-3-7(8)12-13-9/h1-3H,4H2,(H,12,13)
InChIKeyXMWNLLUSVOSGMM-UHFFFAOYSA-N
MW236.07 g/mol
LogP2.39
Rot. Bonds1

About 2-(3-bromo-2H-indazol-4-yl)acetonitrile

2-(3-bromo-2H-indazol-4-yl)acetonitrile (PubChem CID 84797968) has the molecular formula C9H6BrN3 and a molecular weight of 236.07 g/mol. Its IUPAC name is 2-(3-bromo-2H-indazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-2H-indazol-4-yl)acetonitrile
PubChem CID84797968
Molecular FormulaC9H6BrN3
Molecular Weight236.07 g/mol
Exact Mass234.97
IUPAC Name2-(3-bromo-2H-indazol-4-yl)acetonitrile
SMILESN#CCc1cccc2n[nH]c(Br)c12
InChIInChI=1S/C9H6BrN3/c10-9-8-6(4-5-11)2-1-3-7(8)12-13-9/h1-3H,4H2,(H,12,13)
InChIKeyXMWNLLUSVOSGMM-UHFFFAOYSA-N
XLogP2.39
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2H-indazol-4-yl)acetonitrile?
The IUPAC name of 2-(3-bromo-2H-indazol-4-yl)acetonitrile (CID 84797968) is 2-(3-bromo-2H-indazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-2H-indazol-4-yl)acetonitrile?
The canonical SMILES for 2-(3-bromo-2H-indazol-4-yl)acetonitrile is N#CCc1cccc2n[nH]c(Br)c12.
What is the InChIKey of 2-(3-bromo-2H-indazol-4-yl)acetonitrile?
The InChIKey is XMWNLLUSVOSGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3/c10-9-8-6(4-5-11)2-1-3-7(8)12-13-9/h1-3H,4H2,(H,12,13).
What are the key properties of 2-(3-bromo-2H-indazol-4-yl)acetonitrile?
2-(3-bromo-2H-indazol-4-yl)acetonitrile has a molecular weight of 236.07 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2H-indazol-4-yl)acetonitrile is sourced from PubChem (CID 84797968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).