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

C12H11FN4O3 — CID 23729432

IUPAC8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C12H11FN4O3/c13-10-3-9(17(18)19)4-11-12(10)20-2-1-16(11)6-8-5-14-7-15-8/h3-5,7H,1-2,6H2,(H,14,15)
InChIKeyPLVFOYGCCXERDS-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.86
Rot. Bonds3

About 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine

8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine (PubChem CID 23729432) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
PubChem CID23729432
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C12H11FN4O3/c13-10-3-9(17(18)19)4-11-12(10)20-2-1-16(11)6-8-5-14-7-15-8/h3-5,7H,1-2,6H2,(H,14,15)
InChIKeyPLVFOYGCCXERDS-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 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine (CID 23729432) is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine is O=[N+]([O-])c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
The InChIKey is PLVFOYGCCXERDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c13-10-3-9(17(18)19)4-11-12(10)20-2-1-16(11)6-8-5-14-7-15-8/h3-5,7H,1-2,6H2,(H,14,15).
What are the key properties of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
8-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 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 23729432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).