2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile

C12H6BrN5 — CID 168511884

IUPAC2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Br)c2nccnc12
InChIInChI=1S/C12H6BrN5/c13-9-1-2-10(18-7-8(5-14)6-15)12-11(9)16-3-4-17-12/h1-4,7,18H
InChIKeyXIPGZEPOHPXTLH-UHFFFAOYSA-N
MW300.12 g/mol
LogP2.74
Rot. Bonds2

About 2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile

2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile (PubChem CID 168511884) has the molecular formula C12H6BrN5 and a molecular weight of 300.12 g/mol. Its IUPAC name is 2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile
PubChem CID168511884
Molecular FormulaC12H6BrN5
Molecular Weight300.12 g/mol
Exact Mass298.98
IUPAC Name2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Br)c2nccnc12
InChIInChI=1S/C12H6BrN5/c13-9-1-2-10(18-7-8(5-14)6-15)12-11(9)16-3-4-17-12/h1-4,7,18H
InChIKeyXIPGZEPOHPXTLH-UHFFFAOYSA-N
XLogP2.74
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543303
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile
CID 168541634
2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168545339
2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168542993
2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
CID 168545093
N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168543965
2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile
CID 168541856
2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168542888
2-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]propanedinitrile
CID 168541805

Frequently Asked Questions

What is the IUPAC name of 2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile (CID 168511884) is 2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(Br)c2nccnc12.
What is the InChIKey of 2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile?
The InChIKey is XIPGZEPOHPXTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrN5/c13-9-1-2-10(18-7-8(5-14)6-15)12-11(9)16-3-4-17-12/h1-4,7,18H.
What are the key properties of 2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile?
2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile has a molecular weight of 300.12 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168511884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).