7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one

C13H17N3O5 — CID 104576949

IUPAC7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
SMILESCC(C)OCCNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C13H17N3O5/c1-8(2)20-4-3-14-9-5-10-12(6-11(9)16(18)19)21-7-13(17)15-10/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyWINUYHKNHQHTRP-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.76
Rot. Bonds6

About 7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one

7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 104576949) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
PubChem CID104576949
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
SMILESCC(C)OCCNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C13H17N3O5/c1-8(2)20-4-3-14-9-5-10-12(6-11(9)16(18)19)21-7-13(17)15-10/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyWINUYHKNHQHTRP-UHFFFAOYSA-N
XLogP1.76
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479241
6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 64597566
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-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 115698455
6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 106186170
6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 78878660
7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 133275047
N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide
CID 43479263
ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 60810528
6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 66005918
6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 133375266

Frequently Asked Questions

What is the IUPAC name of 7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one (CID 104576949) is 7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one is CC(C)OCCNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2.
What is the InChIKey of 7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is WINUYHKNHQHTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(2)20-4-3-14-9-5-10-12(6-11(9)16(18)19)21-7-13(17)15-10/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of 7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one?
7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 295.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 104576949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).