2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile

C12H6N4O — CID 11770035

IUPAC2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)n2c1oc1ccccc12
InChIInChI=1S/C12H6N4O/c13-5-7-11(15)9(6-14)16-8-3-1-2-4-10(8)17-12(7)16/h1-4H,15H2
InChIKeyYJRMNLXEUICTOG-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.01
Rot. Bonds

About 2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile

2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile (PubChem CID 11770035) has the molecular formula C12H6N4O and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile
PubChem CID11770035
Molecular FormulaC12H6N4O
Molecular Weight222.21 g/mol
Exact Mass222.05
IUPAC Name2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)n2c1oc1ccccc12
InChIInChI=1S/C12H6N4O/c13-5-7-11(15)9(6-14)16-8-3-1-2-4-10(8)17-12(7)16/h1-4H,15H2
InChIKeyYJRMNLXEUICTOG-UHFFFAOYSA-N
XLogP2.01
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile?
The IUPAC name of 2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile (CID 11770035) is 2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile.
What is the SMILES notation for 2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile?
The canonical SMILES for 2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile is N#Cc1c(N)c(C#N)n2c1oc1ccccc12.
What is the InChIKey of 2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile?
The InChIKey is YJRMNLXEUICTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O/c13-5-7-11(15)9(6-14)16-8-3-1-2-4-10(8)17-12(7)16/h1-4H,15H2.
What are the key properties of 2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile?
2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile has a molecular weight of 222.21 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile is sourced from PubChem (CID 11770035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).