CID 135039216

C12H15NO3 — CID 135039216

IUPAC—
SMILESCOC(=O)N1CC2[C]CC1C(C)=C(C)C2=O
InChIInChI=1S/C12H15NO3/c1-7-8(2)11(14)9-4-5-10(7)13(6-9)12(15)16-3/h9-10H,5-6H2,1-3H3
InChIKeyWWZOJOBZXPCQCU-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.44
Rot. Bonds

About CID 135039216

CID 135039216 (PubChem CID 135039216) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol.

Molecular Properties

Compound NameCID 135039216
PubChem CID135039216
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name—
SMILESCOC(=O)N1CC2[C]CC1C(C)=C(C)C2=O
InChIInChI=1S/C12H15NO3/c1-7-8(2)11(14)9-4-5-10(7)13(6-9)12(15)16-3/h9-10H,5-6H2,1-3H3
InChIKeyWWZOJOBZXPCQCU-UHFFFAOYSA-N
XLogP1.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 135039216?
The IUPAC name of CID 135039216 (CID 135039216) is not available.
What is the SMILES notation for CID 135039216?
The canonical SMILES for CID 135039216 is COC(=O)N1CC2[C]CC1C(C)=C(C)C2=O.
What is the InChIKey of CID 135039216?
The InChIKey is WWZOJOBZXPCQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-7-8(2)11(14)9-4-5-10(7)13(6-9)12(15)16-3/h9-10H,5-6H2,1-3H3.
What are the key properties of CID 135039216?
CID 135039216 has a molecular weight of 221.26 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135039216 is sourced from PubChem (CID 135039216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).