2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile

C17H12BrN3 — CID 115959570

IUPAC2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile
SMILESN#CC(Nc1ccccc1)c1ccc(Br)c2cccnc12
InChIInChI=1S/C17H12BrN3/c18-15-9-8-14(17-13(15)7-4-10-20-17)16(11-19)21-12-5-2-1-3-6-12/h1-10,16,21H
InChIKeyXBOWAKRSTGNFSI-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.67
Rot. Bonds3

About 2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile

2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile (PubChem CID 115959570) has the molecular formula C17H12BrN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile.

Molecular Properties

Compound Name2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile
PubChem CID115959570
Molecular FormulaC17H12BrN3
Molecular Weight338.21 g/mol
Exact Mass337.02
IUPAC Name2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile
SMILESN#CC(Nc1ccccc1)c1ccc(Br)c2cccnc12
InChIInChI=1S/C17H12BrN3/c18-15-9-8-14(17-13(15)7-4-10-20-17)16(11-19)21-12-5-2-1-3-6-12/h1-10,16,21H
InChIKeyXBOWAKRSTGNFSI-UHFFFAOYSA-N
XLogP4.67
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile?
The IUPAC name of 2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile (CID 115959570) is 2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile.
What is the SMILES notation for 2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile?
The canonical SMILES for 2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile is N#CC(Nc1ccccc1)c1ccc(Br)c2cccnc12.
What is the InChIKey of 2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile?
The InChIKey is XBOWAKRSTGNFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3/c18-15-9-8-14(17-13(15)7-4-10-20-17)16(11-19)21-12-5-2-1-3-6-12/h1-10,16,21H.
What are the key properties of 2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile?
2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile has a molecular weight of 338.21 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-2-(5-bromoquinolin-8-yl)acetonitrile is sourced from PubChem (CID 115959570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).