4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione

C14H15NO4 — CID 67805537

IUPAC4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione
SMILESO=C1CCCCC1=O.O=C1Cc2ccccc2ON1
InChIInChI=1S/C8H7NO2.C6H8O2/c10-8-5-6-3-1-2-4-7(6)11-9-8;7-5-3-1-2-4-6(5)8/h1-4H,5H2,(H,9,10);1-4H2
InChIKeyHRVWITUFHDNFMN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.35
Rot. Bonds

About 4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione

4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione (PubChem CID 67805537) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione.

Molecular Properties

Compound Name4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione
PubChem CID67805537
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione
SMILESO=C1CCCCC1=O.O=C1Cc2ccccc2ON1
InChIInChI=1S/C8H7NO2.C6H8O2/c10-8-5-6-3-1-2-4-7(6)11-9-8;7-5-3-1-2-4-6(5)8/h1-4H,5H2,(H,9,10);1-4H2
InChIKeyHRVWITUFHDNFMN-UHFFFAOYSA-N
XLogP1.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione?
The IUPAC name of 4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione (CID 67805537) is 4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione.
What is the SMILES notation for 4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione?
The canonical SMILES for 4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione is O=C1CCCCC1=O.O=C1Cc2ccccc2ON1.
What is the InChIKey of 4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione?
The InChIKey is HRVWITUFHDNFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.C6H8O2/c10-8-5-6-3-1-2-4-7(6)11-9-8;7-5-3-1-2-4-6(5)8/h1-4H,5H2,(H,9,10);1-4H2.
What are the key properties of 4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione?
4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione has a molecular weight of 261.28 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione is sourced from PubChem (CID 67805537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).