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

C13H15N3O4 — CID 103768314

IUPAC6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC1(CNc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CC1
InChIInChI=1S/C13H15N3O4/c1-13(2-3-13)7-14-8-4-9-11(5-10(8)16(18)19)20-6-12(17)15-9/h4-5,14H,2-3,6-7H2,1H3,(H,15,17)
InChIKeyGCPLNBZKXWDGTK-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.14
Rot. Bonds4

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

6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 103768314) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID103768314
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC1(CNc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CC1
InChIInChI=1S/C13H15N3O4/c1-13(2-3-13)7-14-8-4-9-11(5-10(8)16(18)19)20-6-12(17)15-9/h4-5,14H,2-3,6-7H2,1H3,(H,15,17)
InChIKeyGCPLNBZKXWDGTK-UHFFFAOYSA-N
XLogP2.14
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 64597566
6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479241
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
7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 133275047
ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 60810528
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
6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 107425269
6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 78878660
6-[(1-methylcyclopentyl)methylamino]-5-nitro-1,3-dihydroindol-2-one
CID 63831578

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one (CID 103768314) is 6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one is CC1(CNc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CC1.
What is the InChIKey of 6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is GCPLNBZKXWDGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-13(2-3-13)7-14-8-4-9-11(5-10(8)16(18)19)20-6-12(17)15-9/h4-5,14H,2-3,6-7H2,1H3,(H,15,17).
What are the key properties of 6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 277.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103768314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).