6-(methylamino)-1,3-benzoxazole-2-carbonitrile

C9H7N3O — CID 46908315

IUPAC6-(methylamino)-1,3-benzoxazole-2-carbonitrile
SMILESCNc1ccc2nc(C#N)oc2c1
InChIInChI=1S/C9H7N3O/c1-11-6-2-3-7-8(4-6)13-9(5-10)12-7/h2-4,11H,1H3
InChIKeyRVPSNUNKPHFNRJ-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.74
Rot. Bonds1

About 6-(methylamino)-1,3-benzoxazole-2-carbonitrile

6-(methylamino)-1,3-benzoxazole-2-carbonitrile (PubChem CID 46908315) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 6-(methylamino)-1,3-benzoxazole-2-carbonitrile.

Molecular Properties

Compound Name6-(methylamino)-1,3-benzoxazole-2-carbonitrile
PubChem CID46908315
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name6-(methylamino)-1,3-benzoxazole-2-carbonitrile
SMILESCNc1ccc2nc(C#N)oc2c1
InChIInChI=1S/C9H7N3O/c1-11-6-2-3-7-8(4-6)13-9(5-10)12-7/h2-4,11H,1H3
InChIKeyRVPSNUNKPHFNRJ-UHFFFAOYSA-N
XLogP1.74
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-1,3-benzoxazole-2-carbonitrile
CID 119083065
N-[6-(methylamino)-1,3-benzoxazol-2-yl]acetamide
CID 143984517
6-(methylamino)-1-benzofuran-2-carbonitrile
CID 46908320
2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168607856
(2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide
CID 19994785
5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile
CID 131057727
N-(2-acetamido-1,3-benzoxazol-6-yl)acetamide
CID 952763
3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid
CID 57264662
3-(2-cyano-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313580
N-cyclopropyl-2-methyl-1,3-benzoxazol-6-amine
CID 83483514
N-(2-chloro-1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N-methylacetamide;2-chloro-N-methyl-1,3-benzoxazol-6-amine
CID 162015900
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 115195764

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-1,3-benzoxazole-2-carbonitrile?
The IUPAC name of 6-(methylamino)-1,3-benzoxazole-2-carbonitrile (CID 46908315) is 6-(methylamino)-1,3-benzoxazole-2-carbonitrile.
What is the SMILES notation for 6-(methylamino)-1,3-benzoxazole-2-carbonitrile?
The canonical SMILES for 6-(methylamino)-1,3-benzoxazole-2-carbonitrile is CNc1ccc2nc(C#N)oc2c1.
What is the InChIKey of 6-(methylamino)-1,3-benzoxazole-2-carbonitrile?
The InChIKey is RVPSNUNKPHFNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c1-11-6-2-3-7-8(4-6)13-9(5-10)12-7/h2-4,11H,1H3.
What are the key properties of 6-(methylamino)-1,3-benzoxazole-2-carbonitrile?
6-(methylamino)-1,3-benzoxazole-2-carbonitrile has a molecular weight of 173.17 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-1,3-benzoxazole-2-carbonitrile is sourced from PubChem (CID 46908315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).