2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine

C15H13N3O5 — CID 174369895

IUPAC2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)NCC(Cc1ccccc1)O2
InChIInChI=1S/C15H13N3O5/c19-17(20)11-7-13(18(21)22)15-14(8-11)23-12(9-16-15)6-10-4-2-1-3-5-10/h1-5,7-8,12,16H,6,9H2
InChIKeyFCPLRKRFVMFNTF-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.92
Rot. Bonds4

About 2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine

2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 174369895) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID174369895
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)NCC(Cc1ccccc1)O2
InChIInChI=1S/C15H13N3O5/c19-17(20)11-7-13(18(21)22)15-14(8-11)23-12(9-16-15)6-10-4-2-1-3-5-10/h1-5,7-8,12,16H,6,9H2
InChIKeyFCPLRKRFVMFNTF-UHFFFAOYSA-N
XLogP2.92
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine (CID 174369895) is 2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)NCC(Cc1ccccc1)O2.
What is the InChIKey of 2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is FCPLRKRFVMFNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c19-17(20)11-7-13(18(21)22)15-14(8-11)23-12(9-16-15)6-10-4-2-1-3-5-10/h1-5,7-8,12,16H,6,9H2.
What are the key properties of 2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine?
2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 315.29 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5,7-dinitro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 174369895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).