CID 58544126

C6H8NO2 — CID 58544126

IUPAC—
SMILES[CH2]OCc1cc(C)on1
InChIInChI=1S/C6H8NO2/c1-5-3-6(4-8-2)7-9-5/h3H,2,4H2,1H3
InChIKeyIUNWWQZKNFZGRA-UHFFFAOYSA-N
MW126.13 g/mol
LogP1.29
Rot. Bonds2

About CID 58544126

CID 58544126 (PubChem CID 58544126) has the molecular formula C6H8NO2 and a molecular weight of 126.13 g/mol.

Molecular Properties

Compound NameCID 58544126
PubChem CID58544126
Molecular FormulaC6H8NO2
Molecular Weight126.13 g/mol
Exact Mass126.06
IUPAC Name—
SMILES[CH2]OCc1cc(C)on1
InChIInChI=1S/C6H8NO2/c1-5-3-6(4-8-2)7-9-5/h3H,2,4H2,1H3
InChIKeyIUNWWQZKNFZGRA-UHFFFAOYSA-N
XLogP1.29
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.13
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 58544126?
The IUPAC name of CID 58544126 (CID 58544126) is not available.
What is the SMILES notation for CID 58544126?
The canonical SMILES for CID 58544126 is [CH2]OCc1cc(C)on1.
What is the InChIKey of CID 58544126?
The InChIKey is IUNWWQZKNFZGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO2/c1-5-3-6(4-8-2)7-9-5/h3H,2,4H2,1H3.
What are the key properties of CID 58544126?
CID 58544126 has a molecular weight of 126.13 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58544126 is sourced from PubChem (CID 58544126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).