6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one

C13H17N3O4 — CID 43479241

IUPAC6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC(C)CCNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C13H17N3O4/c1-8(2)3-4-14-9-5-10-12(6-11(9)16(18)19)20-7-13(17)15-10/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyUSVVCNLADZXTLM-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.38
Rot. Bonds5

About 6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one

6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 43479241) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID43479241
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC(C)CCNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C13H17N3O4/c1-8(2)3-4-14-9-5-10-12(6-11(9)16(18)19)20-7-13(17)15-10/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyUSVVCNLADZXTLM-UHFFFAOYSA-N
XLogP2.38
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.38
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

7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
CID 104576949
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-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 78878660
7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585332
N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide
CID 43479263
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-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 66005918
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-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one (CID 43479241) is 6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one is CC(C)CCNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2.
What is the InChIKey of 6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is USVVCNLADZXTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(2)3-4-14-9-5-10-12(6-11(9)16(18)19)20-7-13(17)15-10/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of 6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 279.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).