3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid

C12H13NO4 — CID 23174731

IUPAC3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid
SMILESCCC1CN1OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H13NO4/c1-2-10-7-13(10)17-12(16)9-5-3-4-8(6-9)11(14)15/h3-6,10H,2,7H2,1H3,(H,14,15)
InChIKeyHAMCDWOFODKRQQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.55
Rot. Bonds4

About 3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid

3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid (PubChem CID 23174731) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid
PubChem CID23174731
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid
SMILESCCC1CN1OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H13NO4/c1-2-10-7-13(10)17-12(16)9-5-3-4-8(6-9)11(14)15/h3-6,10H,2,7H2,1H3,(H,14,15)
InChIKeyHAMCDWOFODKRQQ-UHFFFAOYSA-N
XLogP1.55
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid?
The IUPAC name of 3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid (CID 23174731) is 3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid.
What is the SMILES notation for 3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid?
The canonical SMILES for 3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid is CCC1CN1OC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid?
The InChIKey is HAMCDWOFODKRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-10-7-13(10)17-12(16)9-5-3-4-8(6-9)11(14)15/h3-6,10H,2,7H2,1H3,(H,14,15).
What are the key properties of 3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid?
3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylaziridin-1-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 23174731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).