ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate

C13H15N3O3 — CID 145153930

IUPACethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate
SMILES[H]/N=C/c1c(NC)ccc2c1CON=C2C(=O)OCC
InChIInChI=1S/C13H15N3O3/c1-3-18-13(17)12-8-4-5-11(15-2)9(6-14)10(8)7-19-16-12/h4-6,14-15H,3,7H2,1-2H3/b14-6+
InChIKeyWBSULLPZEKGVIW-MKMNVTDBSA-N
MW261.28 g/mol
LogP1.52
Rot. Bonds4

About ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate

ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate (PubChem CID 145153930) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate
PubChem CID145153930
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate
SMILES[H]/N=C/c1c(NC)ccc2c1CON=C2C(=O)OCC
InChIInChI=1S/C13H15N3O3/c1-3-18-13(17)12-8-4-5-11(15-2)9(6-14)10(8)7-19-16-12/h4-6,14-15H,3,7H2,1-2H3/b14-6+
InChIKeyWBSULLPZEKGVIW-MKMNVTDBSA-N
XLogP1.52
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 6277559

Frequently Asked Questions

What is the IUPAC name of ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate?
The IUPAC name of ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate (CID 145153930) is ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate.
What is the SMILES notation for ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate?
The canonical SMILES for ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate is [H]/N=C/c1c(NC)ccc2c1CON=C2C(=O)OCC.
What is the InChIKey of ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate?
The InChIKey is WBSULLPZEKGVIW-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-18-13(17)12-8-4-5-11(15-2)9(6-14)10(8)7-19-16-12/h4-6,14-15H,3,7H2,1-2H3/b14-6+.
What are the key properties of ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate?
ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methanimidoyl-7-(methylamino)-1H-2,3-benzoxazine-4-carboxylate is sourced from PubChem (CID 145153930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).