7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine

C12H11FN4O3 — CID 59261102

IUPAC7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1cc2c(cc1F)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C12H11FN4O3/c13-9-3-12-11(4-10(9)17(18)19)16(1-2-20-12)6-8-5-14-7-15-8/h3-5,7H,1-2,6H2,(H,14,15)
InChIKeyGLCQFSRFLOYWIJ-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.86
Rot. Bonds3

About 7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine

7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine (PubChem CID 59261102) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
PubChem CID59261102
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1cc2c(cc1F)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C12H11FN4O3/c13-9-3-12-11(4-10(9)17(18)19)16(1-2-20-12)6-8-5-14-7-15-8/h3-5,7H,1-2,6H2,(H,14,15)
InChIKeyGLCQFSRFLOYWIJ-UHFFFAOYSA-N
XLogP1.86
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine (CID 59261102) is 7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine is O=[N+]([O-])c1cc2c(cc1F)OCCN2Cc1cnc[nH]1.
What is the InChIKey of 7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
The InChIKey is GLCQFSRFLOYWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c13-9-3-12-11(4-10(9)17(18)19)16(1-2-20-12)6-8-5-14-7-15-8/h3-5,7H,1-2,6H2,(H,14,15).
What are the key properties of 7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine has a molecular weight of 278.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59261102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).