ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

C12H12ClNO4 — CID 43811078

IUPACethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C12H12ClNO4/c1-3-17-11(16)12(2)10(15)14-8-5-4-7(13)6-9(8)18-12/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyPCIDRIIRYWWGPG-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.99
Rot. Bonds2

About ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 43811078) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID43811078
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Nameethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C12H12ClNO4/c1-3-17-11(16)12(2)10(15)14-8-5-4-7(13)6-9(8)18-12/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyPCIDRIIRYWWGPG-UHFFFAOYSA-N
XLogP1.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 43811078) is ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1(C)Oc2cc(Cl)ccc2NC1=O.
What is the InChIKey of ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is PCIDRIIRYWWGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-3-17-11(16)12(2)10(15)14-8-5-4-7(13)6-9(8)18-12/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 269.68 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 43811078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).