7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one

C12H11FN2O3 — CID 14099380

IUPAC7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2cc(F)c(N=C=O)cc21
InChIInChI=1S/C12H11FN2O3/c1-2-3-15-10-5-9(14-7-16)8(13)4-11(10)18-6-12(15)17/h4-5H,2-3,6H2,1H3
InChIKeyHWZTZEQYJOANQI-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.93
Rot. Bonds3

About 7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one

7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one (PubChem CID 14099380) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one
PubChem CID14099380
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2cc(F)c(N=C=O)cc21
InChIInChI=1S/C12H11FN2O3/c1-2-3-15-10-5-9(14-7-16)8(13)4-11(10)18-6-12(15)17/h4-5H,2-3,6H2,1H3
InChIKeyHWZTZEQYJOANQI-UHFFFAOYSA-N
XLogP1.93
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one (CID 14099380) is 7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)COc2cc(F)c(N=C=O)cc21.
What is the InChIKey of 7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is HWZTZEQYJOANQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-2-3-15-10-5-9(14-7-16)8(13)4-11(10)18-6-12(15)17/h4-5H,2-3,6H2,1H3.
What are the key properties of 7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one?
7-fluoro-6-isocyanato-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 250.23 g/mol, XLogP of 1.93, 3 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-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 14099380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).