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

C12H14N2O4 — CID 55218657

IUPAC7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1OC1CCOC1)NC(=O)CO2
InChIInChI=1S/C12H14N2O4/c13-8-3-11-9(14-12(15)6-17-11)4-10(8)18-7-1-2-16-5-7/h3-4,7H,1-2,5-6,13H2,(H,14,15)
InChIKeyWATWKBRXAOVHDX-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.77
Rot. Bonds2

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

7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one (PubChem CID 55218657) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one
PubChem CID55218657
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1OC1CCOC1)NC(=O)CO2
InChIInChI=1S/C12H14N2O4/c13-8-3-11-9(14-12(15)6-17-11)4-10(8)18-7-1-2-16-5-7/h3-4,7H,1-2,5-6,13H2,(H,14,15)
InChIKeyWATWKBRXAOVHDX-UHFFFAOYSA-N
XLogP0.77
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one
CID 115425982
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479561
7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one
CID 43479396
7-amino-6-(2,5-dichlorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479367
7-amino-6-(2,5-difluorophenoxy)-4H-1,4-benzoxazin-3-one
CID 63268729
2-[(3S)-oxolan-3-yl]oxybenzene-1,4-diamine
CID 143034204
7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one
CID 61228361
7-amino-6-(3-chlorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479385
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479365
7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one
CID 116792304

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one (CID 55218657) is 7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one is Nc1cc2c(cc1OC1CCOC1)NC(=O)CO2.
What is the InChIKey of 7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one?
The InChIKey is WATWKBRXAOVHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c13-8-3-11-9(14-12(15)6-17-11)4-10(8)18-7-1-2-16-5-7/h3-4,7H,1-2,5-6,13H2,(H,14,15).
What are the key properties of 7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one?
7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one has a molecular weight of 250.25 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 55218657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).