6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one

C11H10BrFN2O2 — CID 15055259

IUPAC6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one
SMILESC=C(Br)CN1C(=O)COc2cc(F)c(N)cc21
InChIInChI=1S/C11H10BrFN2O2/c1-6(12)4-15-9-3-8(14)7(13)2-10(9)17-5-11(15)16/h2-3H,1,4-5,14H2
InChIKeyMMUVYTXUSWBRKH-UHFFFAOYSA-N
MW301.12 g/mol
LogP2.04
Rot. Bonds2

About 6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one

6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one (PubChem CID 15055259) has the molecular formula C11H10BrFN2O2 and a molecular weight of 301.12 g/mol. Its IUPAC name is 6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one
PubChem CID15055259
Molecular FormulaC11H10BrFN2O2
Molecular Weight301.12 g/mol
Exact Mass299.99
IUPAC Name6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one
SMILESC=C(Br)CN1C(=O)COc2cc(F)c(N)cc21
InChIInChI=1S/C11H10BrFN2O2/c1-6(12)4-15-9-3-8(14)7(13)2-10(9)17-5-11(15)16/h2-3H,1,4-5,14H2
InChIKeyMMUVYTXUSWBRKH-UHFFFAOYSA-N
XLogP2.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one (CID 15055259) is 6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one is C=C(Br)CN1C(=O)COc2cc(F)c(N)cc21.
What is the InChIKey of 6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one?
The InChIKey is MMUVYTXUSWBRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O2/c1-6(12)4-15-9-3-8(14)7(13)2-10(9)17-5-11(15)16/h2-3H,1,4-5,14H2.
What are the key properties of 6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one?
6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one has a molecular weight of 301.12 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2-bromoprop-2-enyl)-7-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 15055259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).