methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate

C15H18INO4 — CID 58966637

IUPACmethyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate
SMILESCCCCCN1C(=O)COc2c(I)cc(C(=O)OC)cc21
InChIInChI=1S/C15H18INO4/c1-3-4-5-6-17-12-8-10(15(19)20-2)7-11(16)14(12)21-9-13(17)18/h7-8H,3-6,9H2,1-2H3
InChIKeyXUUJOPBCROPEOB-UHFFFAOYSA-N
MW403.22 g/mol
LogP2.99
Rot. Bonds5

About methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate

methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate (PubChem CID 58966637) has the molecular formula C15H18INO4 and a molecular weight of 403.22 g/mol. Its IUPAC name is methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate
PubChem CID58966637
Molecular FormulaC15H18INO4
Molecular Weight403.22 g/mol
Exact Mass403.03
IUPAC Namemethyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate
SMILESCCCCCN1C(=O)COc2c(I)cc(C(=O)OC)cc21
InChIInChI=1S/C15H18INO4/c1-3-4-5-6-17-12-8-10(15(19)20-2)7-11(16)14(12)21-9-13(17)18/h7-8H,3-6,9H2,1-2H3
InChIKeyXUUJOPBCROPEOB-UHFFFAOYSA-N
XLogP2.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate 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 methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate (CID 58966637) is methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate is CCCCCN1C(=O)COc2c(I)cc(C(=O)OC)cc21.
What is the InChIKey of methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate?
The InChIKey is XUUJOPBCROPEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO4/c1-3-4-5-6-17-12-8-10(15(19)20-2)7-11(16)14(12)21-9-13(17)18/h7-8H,3-6,9H2,1-2H3.
What are the key properties of methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate?
methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate has a molecular weight of 403.22 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 58966637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).