6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one

C14H19N3O4 — CID 64597566

IUPAC6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC(C)C(C)CNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C14H19N3O4/c1-8(2)9(3)6-15-10-4-11-13(5-12(10)17(19)20)21-7-14(18)16-11/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyYUTWBNWQMJMQJJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.63
Rot. Bonds5

About 6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one

6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 64597566) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID64597566
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC(C)C(C)CNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C14H19N3O4/c1-8(2)9(3)6-15-10-4-11-13(5-12(10)17(19)20)21-7-14(18)16-11/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyYUTWBNWQMJMQJJ-UHFFFAOYSA-N
XLogP2.63
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.63
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-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479241
7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
CID 104576949
6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 103768314
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-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-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 106186170
6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 78878660
6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 133472921

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one (CID 64597566) is 6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one is CC(C)C(C)CNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2.
What is the InChIKey of 6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is YUTWBNWQMJMQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8(2)9(3)6-15-10-4-11-13(5-12(10)17(19)20)21-7-14(18)16-11/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 293.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 64597566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).