CID 131855474

C8H8NO2 — CID 131855474

IUPAC—
SMILESCC1=CC(=O)C(=N[O])C(C)=C1
InChIInChI=1S/C8H8NO2/c1-5-3-6(2)8(9-11)7(10)4-5/h3-4H,1-2H3
InChIKeyHIBTXRWYOBQGKC-UHFFFAOYSA-N
MW150.16 g/mol
LogP1.25
Rot. Bonds

About CID 131855474

CID 131855474 (PubChem CID 131855474) has the molecular formula C8H8NO2 and a molecular weight of 150.16 g/mol.

Molecular Properties

Compound NameCID 131855474
PubChem CID131855474
Molecular FormulaC8H8NO2
Molecular Weight150.16 g/mol
Exact Mass150.06
IUPAC Name—
SMILESCC1=CC(=O)C(=N[O])C(C)=C1
InChIInChI=1S/C8H8NO2/c1-5-3-6(2)8(9-11)7(10)4-5/h3-4H,1-2H3
InChIKeyHIBTXRWYOBQGKC-UHFFFAOYSA-N
XLogP1.25
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 131855474?
The IUPAC name of CID 131855474 (CID 131855474) is not available.
What is the SMILES notation for CID 131855474?
The canonical SMILES for CID 131855474 is CC1=CC(=O)C(=N[O])C(C)=C1.
What is the InChIKey of CID 131855474?
The InChIKey is HIBTXRWYOBQGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NO2/c1-5-3-6(2)8(9-11)7(10)4-5/h3-4H,1-2H3.
What are the key properties of CID 131855474?
CID 131855474 has a molecular weight of 150.16 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131855474 is sourced from PubChem (CID 131855474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).