7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one

C15H12N4O6 — CID 133275047

IUPAC7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])c(NCc3ccccc3[N+](=O)[O-])cc2N1
InChIInChI=1S/C15H12N4O6/c20-15-8-25-14-6-13(19(23)24)10(5-11(14)17-15)16-7-9-3-1-2-4-12(9)18(21)22/h1-6,16H,7-8H2,(H,17,20)
InChIKeyUGIGMNQRDJHWGJ-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.45
Rot. Bonds5

About 7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one

7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 133275047) has the molecular formula C15H12N4O6 and a molecular weight of 344.28 g/mol. Its IUPAC name is 7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID133275047
Molecular FormulaC15H12N4O6
Molecular Weight344.28 g/mol
Exact Mass344.08
IUPAC Name7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])c(NCc3ccccc3[N+](=O)[O-])cc2N1
InChIInChI=1S/C15H12N4O6/c20-15-8-25-14-6-13(19(23)24)10(5-11(14)17-15)16-7-9-3-1-2-4-12(9)18(21)22/h1-6,16H,7-8H2,(H,17,20)
InChIKeyUGIGMNQRDJHWGJ-UHFFFAOYSA-N
XLogP2.45
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 133375266
6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479255
6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 103768314
6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 64597566
6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479241
7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
CID 104576949
6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 78878660
N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide
CID 43479263
2-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 110493138
6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 133472921
6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 115698455
6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 66005918

Frequently Asked Questions

What is the IUPAC name of 7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one (CID 133275047) is 7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one is O=C1COc2cc([N+](=O)[O-])c(NCc3ccccc3[N+](=O)[O-])cc2N1.
What is the InChIKey of 7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is UGIGMNQRDJHWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O6/c20-15-8-25-14-6-13(19(23)24)10(5-11(14)17-15)16-7-9-3-1-2-4-12(9)18(21)22/h1-6,16H,7-8H2,(H,17,20).
What are the key properties of 7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 344.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 133275047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).