6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione

C12H12NO3+ — CID 73403258

IUPAC6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione
SMILESC=c1ccc2c(c1)C(=O)OC(=O)[N+]=2CCC
InChIInChI=1S/C12H12NO3/c1-3-6-13-10-5-4-8(2)7-9(10)11(14)16-12(13)15/h4-5,7H,2-3,6H2,1H3/q+1
InChIKeyYVBOVXZUPSPATF-UHFFFAOYSA-N
MW218.23 g/mol
LogP0.29
Rot. Bonds2

About 6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione

6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione (PubChem CID 73403258) has the molecular formula C12H12NO3+ and a molecular weight of 218.23 g/mol. Its IUPAC name is 6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione.

Molecular Properties

Compound Name6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione
PubChem CID73403258
Molecular FormulaC12H12NO3+
Molecular Weight218.23 g/mol
Exact Mass218.08
IUPAC Name6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione
SMILESC=c1ccc2c(c1)C(=O)OC(=O)[N+]=2CCC
InChIInChI=1S/C12H12NO3/c1-3-6-13-10-5-4-8(2)7-9(10)11(14)16-12(13)15/h4-5,7H,2-3,6H2,1H3/q+1
InChIKeyYVBOVXZUPSPATF-UHFFFAOYSA-N
XLogP0.29
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.29
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

6-Methylidene-3,1-benzoxazine-2,4-dione
CID 71303786
6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 73403256
1-butyl-6-chloro-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 73517546
6-bromo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 75084638
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-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione
CID 85439284
1-Ethyl-6-methylidene-3,1-benzoxazin-1-ium-2,4-dione
CID 85439285

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione?
The IUPAC name of 6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione (CID 73403258) is 6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione.
What is the SMILES notation for 6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione?
The canonical SMILES for 6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione is C=c1ccc2c(c1)C(=O)OC(=O)[N+]=2CCC.
What is the InChIKey of 6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione?
The InChIKey is YVBOVXZUPSPATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NO3/c1-3-6-13-10-5-4-8(2)7-9(10)11(14)16-12(13)15/h4-5,7H,2-3,6H2,1H3/q+1.
What are the key properties of 6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione?
6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione has a molecular weight of 218.23 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione is sourced from PubChem (CID 73403258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).