1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione

C11H10NO3+ — CID 85439284

IUPAC1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione
SMILESC=c1cccc2c1=[N+](CC)C(=O)OC2=O
InChIInChI=1S/C11H10NO3/c1-3-12-9-7(2)5-4-6-8(9)10(13)15-11(12)14/h4-6H,2-3H2,1H3/q+1
InChIKeyKYHNWBCUOMTRCE-UHFFFAOYSA-N
MW204.20 g/mol
LogP-0.10
Rot. Bonds1

About 1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione

1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione (PubChem CID 85439284) has the molecular formula C11H10NO3+ and a molecular weight of 204.20 g/mol. Its IUPAC name is 1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione
PubChem CID85439284
Molecular FormulaC11H10NO3+
Molecular Weight204.20 g/mol
Exact Mass204.07
IUPAC Name1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione
SMILESC=c1cccc2c1=[N+](CC)C(=O)OC2=O
InChIInChI=1S/C11H10NO3/c1-3-12-9-7(2)5-4-6-8(9)10(13)15-11(12)14/h4-6H,2-3H2,1H3/q+1
InChIKeyKYHNWBCUOMTRCE-UHFFFAOYSA-N
XLogP-0.10
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-fluoro-8H-3,1-benzoxazine-2,4-dione
CID 71302988
6-Methyl-8-methylidene-3,1-benzoxazine-2,4-dione
CID 71302883
8-Methylidene-3,1-benzoxazine-2,4-dione
CID 71303010
8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione
CID 73166502
6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 73403256
6-Methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione
CID 73403258
6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 75084639
6-Chloro-1-ethyl-2h-3
CID 85436750
1-Ethyl-6-methylidene-3,1-benzoxazin-1-ium-2,4-dione
CID 85439285
7-Methyl-8-methylidene-3,1-benzoxazine-2,4-dione
CID 85439331
Methyl 6-methylidene-2-oxoquinoline-8-carboxylate
CID 178190247

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione?
The IUPAC name of 1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione (CID 85439284) is 1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione.
What is the SMILES notation for 1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione?
The canonical SMILES for 1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione is C=c1cccc2c1=[N+](CC)C(=O)OC2=O.
What is the InChIKey of 1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione?
The InChIKey is KYHNWBCUOMTRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10NO3/c1-3-12-9-7(2)5-4-6-8(9)10(13)15-11(12)14/h4-6H,2-3H2,1H3/q+1.
What are the key properties of 1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione?
1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione has a molecular weight of 204.20 g/mol, XLogP of -0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione is sourced from PubChem (CID 85439284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).