6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one

C9H9N3O2 — CID 89345926

IUPAC6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one
SMILES[H]/N=N/Cc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C9H9N3O2/c1-12-7-3-2-6(5-11-10)4-8(7)14-9(12)13/h2-4,10H,5H2,1H3/b11-10+
InChIKeyCBNQPWVTXVVAGT-ZHACJKMWSA-N
MW191.19 g/mol
LogP1.66
Rot. Bonds2

About 6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one

6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 89345926) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID89345926
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one
SMILES[H]/N=N/Cc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C9H9N3O2/c1-12-7-3-2-6(5-11-10)4-8(7)14-9(12)13/h2-4,10H,5H2,1H3/b11-10+
InChIKeyCBNQPWVTXVVAGT-ZHACJKMWSA-N
XLogP1.66
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

6-(methoxymethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932265
6-(2-amino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 82494051
3-methyl-6-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-2-one
CID 116926141
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
CID 115231741
2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetohydrazide
CID 116843407
6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115225940
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116925346
3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115224142
6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one
CID 116931129
N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide
CID 115175681
N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]carbamoyl bromide
CID 115193810

Frequently Asked Questions

What is the IUPAC name of 6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one (CID 89345926) is 6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one is [H]/N=N/Cc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is CBNQPWVTXVVAGT-ZHACJKMWSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-12-7-3-2-6(5-11-10)4-8(7)14-9(12)13/h2-4,10H,5H2,1H3/b11-10+.
What are the key properties of 6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one?
6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 191.19 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 89345926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).