N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide

C11H12N4O5 — CID 43479263

IUPACN-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide
SMILESCNC(=O)CNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C11H12N4O5/c1-12-10(16)4-13-6-2-7-9(3-8(6)15(18)19)20-5-11(17)14-7/h2-3,13H,4-5H2,1H3,(H,12,16)(H,14,17)
InChIKeyHSCKQGCSBXCWAO-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.08
Rot. Bonds4

About N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide

N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide (PubChem CID 43479263) has the molecular formula C11H12N4O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide
PubChem CID43479263
Molecular FormulaC11H12N4O5
Molecular Weight280.24 g/mol
Exact Mass280.08
IUPAC NameN-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide
SMILESCNC(=O)CNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C11H12N4O5/c1-12-10(16)4-13-6-2-7-9(3-8(6)15(18)19)20-5-11(17)14-7/h2-3,13H,4-5H2,1H3,(H,12,16)(H,14,17)
InChIKeyHSCKQGCSBXCWAO-UHFFFAOYSA-N
XLogP0.08
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 60810528
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 103768314
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
6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 66005918
7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
CID 104576949
6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 106186170
7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 133275047
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

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide?
The IUPAC name of N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide (CID 43479263) is N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide.
What is the SMILES notation for N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide?
The canonical SMILES for N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide is CNC(=O)CNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2.
What is the InChIKey of N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide?
The InChIKey is HSCKQGCSBXCWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5/c1-12-10(16)4-13-6-2-7-9(3-8(6)15(18)19)20-5-11(17)14-7/h2-3,13H,4-5H2,1H3,(H,12,16)(H,14,17).
What are the key properties of N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide?
N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide has a molecular weight of 280.24 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide is sourced from PubChem (CID 43479263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).