methyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate

C16H15N3O6 — CID 12909301

IUPACmethyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate
SMILESCCOC(=O)C(=O)Nc1ccc2c(c1)-n1cc(C(=O)OC)nc1CO2
InChIInChI=1S/C16H15N3O6/c1-3-24-16(22)14(20)17-9-4-5-12-11(6-9)19-7-10(15(21)23-2)18-13(19)8-25-12/h4-7H,3,8H2,1-2H3,(H,17,20)
InChIKeySBRYVQWCVCCBNY-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.05
Rot. Bonds3

About methyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate

methyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate (PubChem CID 12909301) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is methyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate
PubChem CID12909301
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Namemethyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate
SMILESCCOC(=O)C(=O)Nc1ccc2c(c1)-n1cc(C(=O)OC)nc1CO2
InChIInChI=1S/C16H15N3O6/c1-3-24-16(22)14(20)17-9-4-5-12-11(6-9)19-7-10(15(21)23-2)18-13(19)8-25-12/h4-7H,3,8H2,1-2H3,(H,17,20)
InChIKeySBRYVQWCVCCBNY-UHFFFAOYSA-N
XLogP1.05
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate?
The IUPAC name of methyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate (CID 12909301) is methyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate?
The canonical SMILES for methyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate is CCOC(=O)C(=O)Nc1ccc2c(c1)-n1cc(C(=O)OC)nc1CO2.
What is the InChIKey of methyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate?
The InChIKey is SBRYVQWCVCCBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-3-24-16(22)14(20)17-9-4-5-12-11(6-9)19-7-10(15(21)23-2)18-13(19)8-25-12/h4-7H,3,8H2,1-2H3,(H,17,20).
What are the key properties of methyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate?
methyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate has a molecular weight of 345.31 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2-ethoxy-2-oxoacetyl)amino]-4H-imidazo[2,1-c][1,4]benzoxazine-2-carboxylate is sourced from PubChem (CID 12909301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).