ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate

C15H11NO6 — CID 16663882

IUPACethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)Oc3cc(C)ccc3N2C(=O)C1=O
InChIInChI=1S/C15H11NO6/c1-3-21-14(19)10-11-15(20)22-9-6-7(2)4-5-8(9)16(11)13(18)12(10)17/h4-6H,3H2,1-2H3
InChIKeyOPRPFQIADAZMAN-UHFFFAOYSA-N
MW301.25 g/mol
LogP0.65
Rot. Bonds2

About ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate

ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate (PubChem CID 16663882) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate
PubChem CID16663882
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Nameethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)Oc3cc(C)ccc3N2C(=O)C1=O
InChIInChI=1S/C15H11NO6/c1-3-21-14(19)10-11-15(20)22-9-6-7(2)4-5-8(9)16(11)13(18)12(10)17/h4-6H,3H2,1-2H3
InChIKeyOPRPFQIADAZMAN-UHFFFAOYSA-N
XLogP0.65
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate?
The IUPAC name of ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate (CID 16663882) is ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate.
What is the SMILES notation for ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate?
The canonical SMILES for ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate is CCOC(=O)C1=C2C(=O)Oc3cc(C)ccc3N2C(=O)C1=O.
What is the InChIKey of ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate?
The InChIKey is OPRPFQIADAZMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6/c1-3-21-14(19)10-11-15(20)22-9-6-7(2)4-5-8(9)16(11)13(18)12(10)17/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate?
ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate has a molecular weight of 301.25 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate is sourced from PubChem (CID 16663882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).