7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one

C12H7FN2O3 — CID 11817439

IUPAC7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(N=C=O)cc21
InChIInChI=1S/C12H7FN2O3/c1-2-3-15-10-5-9(14-7-16)8(13)4-11(10)18-6-12(15)17/h1,4-5H,3,6H2
InChIKeyOPALMTTXHJIANP-UHFFFAOYSA-N
MW246.20 g/mol
LogP1.15
Rot. Bonds2

About 7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 11817439) has the molecular formula C12H7FN2O3 and a molecular weight of 246.20 g/mol. Its IUPAC name is 7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID11817439
Molecular FormulaC12H7FN2O3
Molecular Weight246.20 g/mol
Exact Mass246.04
IUPAC Name7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(N=C=O)cc21
InChIInChI=1S/C12H7FN2O3/c1-2-3-15-10-5-9(14-7-16)8(13)4-11(10)18-6-12(15)17/h1,4-5H,3,6H2
InChIKeyOPALMTTXHJIANP-UHFFFAOYSA-N
XLogP1.15
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 11817439) is 7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(N=C=O)cc21.
What is the InChIKey of 7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is OPALMTTXHJIANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O3/c1-2-3-15-10-5-9(14-7-16)8(13)4-11(10)18-6-12(15)17/h1,4-5H,3,6H2.
What are the key properties of 7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 246.20 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-isocyanato-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 11817439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).