7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one

C13H18N2O3 — CID 43479396

IUPAC7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one
SMILESCC(C)CCOc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C13H18N2O3/c1-8(2)3-4-17-11-6-10-12(5-9(11)14)18-7-13(16)15-10/h5-6,8H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyDXYXINYKVCYNLR-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.02
Rot. Bonds4

About 7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one

7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one (PubChem CID 43479396) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one
PubChem CID43479396
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one
SMILESCC(C)CCOc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C13H18N2O3/c1-8(2)3-4-17-11-6-10-12(5-9(11)14)18-7-13(16)15-10/h5-6,8H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyDXYXINYKVCYNLR-UHFFFAOYSA-N
XLogP2.02
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 61450445
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 55306326
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one
CID 61228361
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479561
7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one
CID 116792304
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
7-amino-6-(2,5-difluorophenoxy)-4H-1,4-benzoxazin-3-one
CID 63268729

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one (CID 43479396) is 7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one is CC(C)CCOc1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one?
The InChIKey is DXYXINYKVCYNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(2)3-4-17-11-6-10-12(5-9(11)14)18-7-13(16)15-10/h5-6,8H,3-4,7,14H2,1-2H3,(H,15,16).
What are the key properties of 7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one?
7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one has a molecular weight of 250.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).