2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile

C11H9N5O — CID 13373820

IUPAC2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile
SMILESN#CCCN(N)c1nc2cc(C#N)ccc2o1
InChIInChI=1S/C11H9N5O/c12-4-1-5-16(14)11-15-9-6-8(7-13)2-3-10(9)17-11/h2-3,6H,1,5,14H2
InChIKeyMDUQAIFCODWSDU-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.29
Rot. Bonds3

About 2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile

2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile (PubChem CID 13373820) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile
PubChem CID13373820
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC Name2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile
SMILESN#CCCN(N)c1nc2cc(C#N)ccc2o1
InChIInChI=1S/C11H9N5O/c12-4-1-5-16(14)11-15-9-6-8(7-13)2-3-10(9)17-11/h2-3,6H,1,5,14H2
InChIKeyMDUQAIFCODWSDU-UHFFFAOYSA-N
XLogP1.29
TPSA102.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile (CID 13373820) is 2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile is N#CCCN(N)c1nc2cc(C#N)ccc2o1.
What is the InChIKey of 2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is MDUQAIFCODWSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c12-4-1-5-16(14)11-15-9-6-8(7-13)2-3-10(9)17-11/h2-3,6H,1,5,14H2.
What are the key properties of 2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile?
2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 227.23 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 13373820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).