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

C11H12N4O2 — CID 14169886

IUPAC2-[amino(2-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile
SMILESCOCCN(N)c1nc2cc(C#N)ccc2o1
InChIInChI=1S/C11H12N4O2/c1-16-5-4-15(13)11-14-9-6-8(7-12)2-3-10(9)17-11/h2-3,6H,4-5,13H2,1H3
InChIKeyNZADQYWOEISGLY-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.03
Rot. Bonds4

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

2-[amino(2-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile (PubChem CID 14169886) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[amino(2-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[amino(2-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile
PubChem CID14169886
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2-[amino(2-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile
SMILESCOCCN(N)c1nc2cc(C#N)ccc2o1
InChIInChI=1S/C11H12N4O2/c1-16-5-4-15(13)11-14-9-6-8(7-12)2-3-10(9)17-11/h2-3,6H,4-5,13H2,1H3
InChIKeyNZADQYWOEISGLY-UHFFFAOYSA-N
XLogP1.03
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.03
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-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-[amino(2-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile (CID 14169886) is 2-[amino(2-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-[amino(2-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-[amino(2-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile is COCCN(N)c1nc2cc(C#N)ccc2o1.
What is the InChIKey of 2-[amino(2-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is NZADQYWOEISGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-16-5-4-15(13)11-14-9-6-8(7-12)2-3-10(9)17-11/h2-3,6H,4-5,13H2,1H3.
What are the key properties of 2-[amino(2-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile?
2-[amino(2-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 232.24 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(2-methoxyethyl)amino]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 14169886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).