2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate

C9H11NO5 — CID 140595660

IUPAC2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate
SMILESNC(=O)OC(=O)C(=O)OC12CCCC1C2
InChIInChI=1S/C9H11NO5/c10-8(13)14-6(11)7(12)15-9-3-1-2-5(9)4-9/h5H,1-4H2,(H2,10,13)
InChIKeyPGVQEIFXDPFECQ-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.09
Rot. Bonds1

About 2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate

2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate (PubChem CID 140595660) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate.

Molecular Properties

Compound Name2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate
PubChem CID140595660
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate
SMILESNC(=O)OC(=O)C(=O)OC12CCCC1C2
InChIInChI=1S/C9H11NO5/c10-8(13)14-6(11)7(12)15-9-3-1-2-5(9)4-9/h5H,1-4H2,(H2,10,13)
InChIKeyPGVQEIFXDPFECQ-UHFFFAOYSA-N
XLogP0.09
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate?
The IUPAC name of 2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate (CID 140595660) is 2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate.
What is the SMILES notation for 2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate?
The canonical SMILES for 2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate is NC(=O)OC(=O)C(=O)OC12CCCC1C2.
What is the InChIKey of 2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate?
The InChIKey is PGVQEIFXDPFECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c10-8(13)14-6(11)7(12)15-9-3-1-2-5(9)4-9/h5H,1-4H2,(H2,10,13).
What are the key properties of 2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate?
2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate has a molecular weight of 213.19 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(1-bicyclo[3.1.0]hexanyl) 1-O-carbamoyl oxalate is sourced from PubChem (CID 140595660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).