CID 53361982

C9H12NO3Se — CID 53361982

IUPAC—
SMILESC=C(C[Se])C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H12NO3Se/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h7H,1-5H2,(H,12,13)/t7-/m0/s1
InChIKeyTUEBYUWTZWEBPE-ZETCQYMHSA-N
MW261.16 g/mol
LogP0.20
Rot. Bonds3

About CID 53361982

CID 53361982 (PubChem CID 53361982) has the molecular formula C9H12NO3Se and a molecular weight of 261.16 g/mol.

Molecular Properties

Compound NameCID 53361982
PubChem CID53361982
Molecular FormulaC9H12NO3Se
Molecular Weight261.16 g/mol
Exact Mass262.00
IUPAC Name—
SMILESC=C(C[Se])C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H12NO3Se/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h7H,1-5H2,(H,12,13)/t7-/m0/s1
InChIKeyTUEBYUWTZWEBPE-ZETCQYMHSA-N
XLogP0.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 53361982?
The IUPAC name of CID 53361982 (CID 53361982) is not available.
What is the SMILES notation for CID 53361982?
The canonical SMILES for CID 53361982 is C=C(C[Se])C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of CID 53361982?
The InChIKey is TUEBYUWTZWEBPE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12NO3Se/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h7H,1-5H2,(H,12,13)/t7-/m0/s1.
What are the key properties of CID 53361982?
CID 53361982 has a molecular weight of 261.16 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53361982 is sourced from PubChem (CID 53361982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).