3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid

C8H9NO4 — CID 121286692

IUPAC3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(C(=O)ON)=C1
InChIInChI=1S/C8H9NO4/c1-8(7(11)12)3-2-5(4-8)6(10)13-9/h2-4H,9H2,1H3,(H,11,12)
InChIKeyUBMWXYVRQXCMSE-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.01
Rot. Bonds2

About 3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid

3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid (PubChem CID 121286692) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid
PubChem CID121286692
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(C(=O)ON)=C1
InChIInChI=1S/C8H9NO4/c1-8(7(11)12)3-2-5(4-8)6(10)13-9/h2-4H,9H2,1H3,(H,11,12)
InChIKeyUBMWXYVRQXCMSE-UHFFFAOYSA-N
XLogP-0.01
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid (CID 121286692) is 3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid is CC1(C(=O)O)C=CC(C(=O)ON)=C1.
What is the InChIKey of 3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid?
The InChIKey is UBMWXYVRQXCMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-8(7(11)12)3-2-5(4-8)6(10)13-9/h2-4H,9H2,1H3,(H,11,12).
What are the key properties of 3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid?
3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid has a molecular weight of 183.16 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 121286692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).