4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid

C16H21NO4 — CID 82025318

IUPAC4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
SMILESCCCCCCCN1C(=O)COc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H21NO4/c1-2-3-4-5-6-9-17-13-8-7-12(16(19)20)10-14(13)21-11-15(17)18/h7-8,10H,2-6,9,11H2,1H3,(H,19,20)
InChIKeyIOVJFGPDYISMEG-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.08
Rot. Bonds7

About 4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid

4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid (PubChem CID 82025318) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
PubChem CID82025318
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
SMILESCCCCCCCN1C(=O)COc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H21NO4/c1-2-3-4-5-6-9-17-13-8-7-12(16(19)20)10-14(13)21-11-15(17)18/h7-8,10H,2-6,9,11H2,1H3,(H,19,20)
InChIKeyIOVJFGPDYISMEG-UHFFFAOYSA-N
XLogP3.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid?
The IUPAC name of 4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid (CID 82025318) is 4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid?
The canonical SMILES for 4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid is CCCCCCCN1C(=O)COc2cc(C(=O)O)ccc21.
What is the InChIKey of 4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid?
The InChIKey is IOVJFGPDYISMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-3-4-5-6-9-17-13-8-7-12(16(19)20)10-14(13)21-11-15(17)18/h7-8,10H,2-6,9,11H2,1H3,(H,19,20).
What are the key properties of 4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid?
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid is sourced from PubChem (CID 82025318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).