CID 10704039

C13H16NO2 — CID 10704039

IUPAC—
SMILESCC1(C)c2ccc(C=O)cc2C(C)(C)N1[O]
InChIInChI=1S/C13H16NO2/c1-12(2)10-6-5-9(8-15)7-11(10)13(3,4)14(12)16/h5-8H,1-4H3
InChIKeyJVOKCYBNQXCNBS-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.63
Rot. Bonds1

About CID 10704039

CID 10704039 (PubChem CID 10704039) has the molecular formula C13H16NO2 and a molecular weight of 218.28 g/mol.

Molecular Properties

Compound NameCID 10704039
PubChem CID10704039
Molecular FormulaC13H16NO2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name—
SMILESCC1(C)c2ccc(C=O)cc2C(C)(C)N1[O]
InChIInChI=1S/C13H16NO2/c1-12(2)10-6-5-9(8-15)7-11(10)13(3,4)14(12)16/h5-8H,1-4H3
InChIKeyJVOKCYBNQXCNBS-UHFFFAOYSA-N
XLogP2.63
TPSA40.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 10704039 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 10704039?
The IUPAC name of CID 10704039 (CID 10704039) is not available.
What is the SMILES notation for CID 10704039?
The canonical SMILES for CID 10704039 is CC1(C)c2ccc(C=O)cc2C(C)(C)N1[O].
What is the InChIKey of CID 10704039?
The InChIKey is JVOKCYBNQXCNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO2/c1-12(2)10-6-5-9(8-15)7-11(10)13(3,4)14(12)16/h5-8H,1-4H3.
What are the key properties of CID 10704039?
CID 10704039 has a molecular weight of 218.28 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10704039 is sourced from PubChem (CID 10704039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).