7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide

C15H11N3O5 — CID 169171342

IUPAC7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide
SMILESNC(=O)c1cc2c(cc1[N+](=O)[O-])OCC(=O)N2c1ccccc1
InChIInChI=1S/C15H11N3O5/c16-15(20)10-6-12-13(7-11(10)18(21)22)23-8-14(19)17(12)9-4-2-1-3-5-9/h1-7H,8H2,(H2,16,20)
InChIKeyLBDCCBDEAVKLGM-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.75
Rot. Bonds3

About 7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide

7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide (PubChem CID 169171342) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide
PubChem CID169171342
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide
SMILESNC(=O)c1cc2c(cc1[N+](=O)[O-])OCC(=O)N2c1ccccc1
InChIInChI=1S/C15H11N3O5/c16-15(20)10-6-12-13(7-11(10)18(21)22)23-8-14(19)17(12)9-4-2-1-3-5-9/h1-7H,8H2,(H2,16,20)
InChIKeyLBDCCBDEAVKLGM-UHFFFAOYSA-N
XLogP1.75
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.75
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'}

Analyze 7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide (CID 169171342) is 7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide is NC(=O)c1cc2c(cc1[N+](=O)[O-])OCC(=O)N2c1ccccc1.
What is the InChIKey of 7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide?
The InChIKey is LBDCCBDEAVKLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c16-15(20)10-6-12-13(7-11(10)18(21)22)23-8-14(19)17(12)9-4-2-1-3-5-9/h1-7H,8H2,(H2,16,20).
What are the key properties of 7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide?
7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide has a molecular weight of 313.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 169171342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).