2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one

C16H13NO4 — CID 739658

IUPAC2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)o2)cc1OC
InChIInChI=1S/C16H13NO4/c1-19-13-8-7-10(9-14(13)20-2)15-17-12-6-4-3-5-11(12)16(18)21-15/h3-9H,1-2H3
InChIKeyKLIQNAYCWVTEFI-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.87
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one

2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one (PubChem CID 739658) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one
PubChem CID739658
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)o2)cc1OC
InChIInChI=1S/C16H13NO4/c1-19-13-8-7-10(9-14(13)20-2)15-17-12-6-4-3-5-11(12)16(18)21-15/h3-9H,1-2H3
InChIKeyKLIQNAYCWVTEFI-UHFFFAOYSA-N
XLogP2.87
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one (CID 739658) is 2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one is COc1ccc(-c2nc3ccccc3c(=O)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one?
The InChIKey is KLIQNAYCWVTEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-19-13-8-7-10(9-14(13)20-2)15-17-12-6-4-3-5-11(12)16(18)21-15/h3-9H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one?
2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one has a molecular weight of 283.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 739658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).