6-isocyano-4-methyl-2,3-benzoxazin-1-one

C10H6N2O2 — CID 11159734

IUPAC6-isocyano-4-methyl-2,3-benzoxazin-1-one
SMILES[C-]#[N+]c1ccc2c(=O)onc(C)c2c1
InChIInChI=1S/C10H6N2O2/c1-6-9-5-7(11-2)3-4-8(9)10(13)14-12-6/h3-5H,1H3
InChIKeyINHDGOYKUCRPFB-UHFFFAOYSA-N
MW186.17 g/mol
LogP2.05
Rot. Bonds

About 6-isocyano-4-methyl-2,3-benzoxazin-1-one

6-isocyano-4-methyl-2,3-benzoxazin-1-one (PubChem CID 11159734) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 6-isocyano-4-methyl-2,3-benzoxazin-1-one.

Molecular Properties

Compound Name6-isocyano-4-methyl-2,3-benzoxazin-1-one
PubChem CID11159734
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name6-isocyano-4-methyl-2,3-benzoxazin-1-one
SMILES[C-]#[N+]c1ccc2c(=O)onc(C)c2c1
InChIInChI=1S/C10H6N2O2/c1-6-9-5-7(11-2)3-4-8(9)10(13)14-12-6/h3-5H,1H3
InChIKeyINHDGOYKUCRPFB-UHFFFAOYSA-N
XLogP2.05
TPSA47.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-methyl-1H-2,3-benzoxazin-1-one
CID 11182936
4-Azido-2-methylbenzoic acid
CID 20258191
4-[[Fluoro(phenyl)methylidene]amino]-2-(trifluoromethyl)benzoic acid
CID 23333930
2,3-Di-methyl-4-(4-nitrobenzoyloxyimino)-2,5-cyclohexadi-enone
CID 5253984
Ethyl p-butylideneaminobenzoic acid
CID 129870449
[1-(4-Fluorophenyl)ethylideneamino] 4-nitrobenzoate
CID 2803458
[(Z)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate
CID 5713496
[(E)-1-(4-fluorophenyl)ethylideneamino] 4-nitrobenzoate
CID 6289189
1-phenylethanone O-{4-nitrobenzoyl}oxime
CID 5867136
2-Methyl-4-nitrobenzoate
CID 6995512
4-(1-Phenylethylideneamino)benzoic acid
CID 13263369
N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)acetamide
CID 18350644

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-4-methyl-2,3-benzoxazin-1-one?
The IUPAC name of 6-isocyano-4-methyl-2,3-benzoxazin-1-one (CID 11159734) is 6-isocyano-4-methyl-2,3-benzoxazin-1-one.
What is the SMILES notation for 6-isocyano-4-methyl-2,3-benzoxazin-1-one?
The canonical SMILES for 6-isocyano-4-methyl-2,3-benzoxazin-1-one is [C-]#[N+]c1ccc2c(=O)onc(C)c2c1.
What is the InChIKey of 6-isocyano-4-methyl-2,3-benzoxazin-1-one?
The InChIKey is INHDGOYKUCRPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c1-6-9-5-7(11-2)3-4-8(9)10(13)14-12-6/h3-5H,1H3.
What are the key properties of 6-isocyano-4-methyl-2,3-benzoxazin-1-one?
6-isocyano-4-methyl-2,3-benzoxazin-1-one has a molecular weight of 186.17 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-4-methyl-2,3-benzoxazin-1-one is sourced from PubChem (CID 11159734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).