ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate

C11H10N2O5 — CID 69497347

IUPACethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1C=Nc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C11H10N2O5/c1-2-17-11(14)10-6-12-8-5-7(13(15)16)3-4-9(8)18-10/h3-6,10H,2H2,1H3
InChIKeyHHTDKTIUJUICGM-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.62
Rot. Bonds3

About ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate

ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate (PubChem CID 69497347) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate
PubChem CID69497347
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Nameethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1C=Nc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C11H10N2O5/c1-2-17-11(14)10-6-12-8-5-7(13(15)16)3-4-9(8)18-10/h3-6,10H,2H2,1H3
InChIKeyHHTDKTIUJUICGM-UHFFFAOYSA-N
XLogP1.62
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate (CID 69497347) is ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1C=Nc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate?
The InChIKey is HHTDKTIUJUICGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-2-17-11(14)10-6-12-8-5-7(13(15)16)3-4-9(8)18-10/h3-6,10H,2H2,1H3.
What are the key properties of ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate?
ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate has a molecular weight of 250.21 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 69497347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).