6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one

C12H15N3O6 — CID 106186170

IUPAC6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCOCC(CO)Nc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C12H15N3O6/c1-20-5-7(4-16)13-8-2-9-11(3-10(8)15(18)19)21-6-12(17)14-9/h2-3,7,13,16H,4-6H2,1H3,(H,14,17)
InChIKeyOABDDUUGYGNZJD-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.34
Rot. Bonds6

About 6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one

6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 106186170) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID106186170
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCOCC(CO)Nc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C12H15N3O6/c1-20-5-7(4-16)13-8-2-9-11(3-10(8)15(18)19)21-6-12(17)14-9/h2-3,7,13,16H,4-6H2,1H3,(H,14,17)
InChIKeyOABDDUUGYGNZJD-UHFFFAOYSA-N
XLogP0.34
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.34
H-Bond Donors ≤ 53
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

7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
CID 104576949
N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide
CID 43479263
6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479255
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
ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 60810528
6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 103768314
6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 66005918
7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 133275047
7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile
CID 169171369
6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 115698455
6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 107425269

Frequently Asked Questions

What is the IUPAC name of 6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one (CID 106186170) is 6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one is COCC(CO)Nc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2.
What is the InChIKey of 6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is OABDDUUGYGNZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-20-5-7(4-16)13-8-2-9-11(3-10(8)15(18)19)21-6-12(17)14-9/h2-3,7,13,16H,4-6H2,1H3,(H,14,17).
What are the key properties of 6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 297.27 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 106186170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).