4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C16H21NO3 — CID 107007885

IUPAC4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESC=CCCCCCN1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-6-10-17-11-12-20-15-13(16(18)19)8-7-9-14(15)17/h2,7-9H,1,3-6,10-12H2,(H,18,19)
InChIKeyTYVIQTDDVZFWOI-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.33
Rot. Bonds7

About 4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 107007885) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID107007885
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESC=CCCCCCN1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-6-10-17-11-12-20-15-13(16(18)19)8-7-9-14(15)17/h2,7-9H,1,3-6,10-12H2,(H,18,19)
InChIKeyTYVIQTDDVZFWOI-UHFFFAOYSA-N
XLogP3.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 107007885) is 4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is C=CCCCCCN1CCOc2c(C(=O)O)cccc21.
What is the InChIKey of 4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is TYVIQTDDVZFWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-3-4-5-6-10-17-11-12-20-15-13(16(18)19)8-7-9-14(15)17/h2,7-9H,1,3-6,10-12H2,(H,18,19).
What are the key properties of 4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 107007885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).