6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C11H10N2O3 — CID 169352784

IUPAC6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(N=C=O)cc2NC1=O
InChIInChI=1S/C11H10N2O3/c1-11(2)10(15)13-8-5-7(12-6-14)3-4-9(8)16-11/h3-5H,1-2H3,(H,13,15)
InChIKeyPLEHOLHUZOZZRN-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.76
Rot. Bonds1

About 6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 169352784) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID169352784
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(N=C=O)cc2NC1=O
InChIInChI=1S/C11H10N2O3/c1-11(2)10(15)13-8-5-7(12-6-14)3-4-9(8)16-11/h3-5H,1-2H3,(H,13,15)
InChIKeyPLEHOLHUZOZZRN-UHFFFAOYSA-N
XLogP1.76
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 169352784) is 6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(N=C=O)cc2NC1=O.
What is the InChIKey of 6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is PLEHOLHUZOZZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-11(2)10(15)13-8-5-7(12-6-14)3-4-9(8)16-11/h3-5H,1-2H3,(H,13,15).
What are the key properties of 6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 218.21 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 169352784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).