6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one

C11H14N4O4 — CID 62687384

IUPAC6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCN(CCN)c1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C11H14N4O4/c1-14(3-2-12)8-4-7-10(5-9(8)15(17)18)19-6-11(16)13-7/h4-5H,2-3,6,12H2,1H3,(H,13,16)
InChIKeyGHDIHPWOYRVLJE-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.32
Rot. Bonds4

About 6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one

6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 62687384) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID62687384
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCN(CCN)c1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C11H14N4O4/c1-14(3-2-12)8-4-7-10(5-9(8)15(17)18)19-6-11(16)13-7/h4-5H,2-3,6,12H2,1H3,(H,13,16)
InChIKeyGHDIHPWOYRVLJE-UHFFFAOYSA-N
XLogP0.32
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.32
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one
CID 55065406
6-[3-aminopropyl(methyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 115319432
7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile
CID 169171369
7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one
CID 43479334
6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 103768314
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
ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 60810528
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
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one (CID 62687384) is 6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one is CN(CCN)c1cc2c(cc1[N+](=O)[O-])OCC(=O)N2.
What is the InChIKey of 6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is GHDIHPWOYRVLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-14(3-2-12)8-4-7-10(5-9(8)15(17)18)19-6-11(16)13-7/h4-5H,2-3,6,12H2,1H3,(H,13,16).
What are the key properties of 6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 266.26 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 62687384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).