2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid

C14H15N3O5 — CID 87799455

IUPAC2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid
SMILESC=CCON1C(=O)N2CC1c1ccccc1[N+]2([O-])CC(=O)O
InChIInChI=1S/C14H15N3O5/c1-2-7-22-16-11-8-15(14(16)20)17(21,9-13(18)19)12-6-4-3-5-10(11)12/h2-6,11H,1,7-9H2,(H,18,19)
InChIKeyLFEFXSQCXAUSEG-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.40
Rot. Bonds5

About 2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid

2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid (PubChem CID 87799455) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid.

Molecular Properties

Compound Name2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid
PubChem CID87799455
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid
SMILESC=CCON1C(=O)N2CC1c1ccccc1[N+]2([O-])CC(=O)O
InChIInChI=1S/C14H15N3O5/c1-2-7-22-16-11-8-15(14(16)20)17(21,9-13(18)19)12-6-4-3-5-10(11)12/h2-6,11H,1,7-9H2,(H,18,19)
InChIKeyLFEFXSQCXAUSEG-UHFFFAOYSA-N
XLogP1.40
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid?
The IUPAC name of 2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid (CID 87799455) is 2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid.
What is the SMILES notation for 2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid?
The canonical SMILES for 2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid is C=CCON1C(=O)N2CC1c1ccccc1[N+]2([O-])CC(=O)O.
What is the InChIKey of 2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid?
The InChIKey is LFEFXSQCXAUSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-2-7-22-16-11-8-15(14(16)20)17(21,9-13(18)19)12-6-4-3-5-10(11)12/h2-6,11H,1,7-9H2,(H,18,19).
What are the key properties of 2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid?
2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid has a molecular weight of 305.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxido-10-oxo-11-prop-2-enoxy-9,11-diaza-8-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl)acetic acid is sourced from PubChem (CID 87799455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).