CID 101078845

C17H20NO3 — CID 101078845

IUPAC—
SMILESCC1=CC(=O)C2=C(CC3=C(C2)C(C)(C)N([O])C3(C)C)C1=O
InChIInChI=1S/C17H20NO3/c1-9-6-14(19)10-7-12-13(8-11(10)15(9)20)17(4,5)18(21)16(12,2)3/h6H,7-8H2,1-5H3
InChIKeyFEOHOPYGUVWXIM-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.69
Rot. Bonds

About CID 101078845

CID 101078845 (PubChem CID 101078845) has the molecular formula C17H20NO3 and a molecular weight of 286.35 g/mol.

Molecular Properties

Compound NameCID 101078845
PubChem CID101078845
Molecular FormulaC17H20NO3
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name—
SMILESCC1=CC(=O)C2=C(CC3=C(C2)C(C)(C)N([O])C3(C)C)C1=O
InChIInChI=1S/C17H20NO3/c1-9-6-14(19)10-7-12-13(8-11(10)15(9)20)17(4,5)18(21)16(12,2)3/h6H,7-8H2,1-5H3
InChIKeyFEOHOPYGUVWXIM-UHFFFAOYSA-N
XLogP2.69
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 101078845?
The IUPAC name of CID 101078845 (CID 101078845) is not available.
What is the SMILES notation for CID 101078845?
The canonical SMILES for CID 101078845 is CC1=CC(=O)C2=C(CC3=C(C2)C(C)(C)N([O])C3(C)C)C1=O.
What is the InChIKey of CID 101078845?
The InChIKey is FEOHOPYGUVWXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO3/c1-9-6-14(19)10-7-12-13(8-11(10)15(9)20)17(4,5)18(21)16(12,2)3/h6H,7-8H2,1-5H3.
What are the key properties of CID 101078845?
CID 101078845 has a molecular weight of 286.35 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101078845 is sourced from PubChem (CID 101078845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).