CID 131855476

C9H10NO2 — CID 131855476

IUPAC—
SMILESCC1=CC(C)=C(C)C(=O)C1=N[O]
InChIInChI=1S/C9H10NO2/c1-5-4-6(2)8(10-12)9(11)7(5)3/h4H,1-3H3
InChIKeyPPWNPQVBKHBQIJ-UHFFFAOYSA-N
MW164.18 g/mol
LogP1.64
Rot. Bonds

About CID 131855476

CID 131855476 (PubChem CID 131855476) has the molecular formula C9H10NO2 and a molecular weight of 164.18 g/mol.

Molecular Properties

Compound NameCID 131855476
PubChem CID131855476
Molecular FormulaC9H10NO2
Molecular Weight164.18 g/mol
Exact Mass164.07
IUPAC Name—
SMILESCC1=CC(C)=C(C)C(=O)C1=N[O]
InChIInChI=1S/C9H10NO2/c1-5-4-6(2)8(10-12)9(11)7(5)3/h4H,1-3H3
InChIKeyPPWNPQVBKHBQIJ-UHFFFAOYSA-N
XLogP1.64
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 51.64
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 131855476?
The IUPAC name of CID 131855476 (CID 131855476) is not available.
What is the SMILES notation for CID 131855476?
The canonical SMILES for CID 131855476 is CC1=CC(C)=C(C)C(=O)C1=N[O].
What is the InChIKey of CID 131855476?
The InChIKey is PPWNPQVBKHBQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO2/c1-5-4-6(2)8(10-12)9(11)7(5)3/h4H,1-3H3.
What are the key properties of CID 131855476?
CID 131855476 has a molecular weight of 164.18 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131855476 is sourced from PubChem (CID 131855476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).