CID 101083639

C13H16NO3 — CID 101083639

IUPAC—
SMILESCC1(C)CCC(C)(C2=CC(=O)C=CC2=O)N1[O]
InChIInChI=1S/C13H16NO3/c1-12(2)6-7-13(3,14(12)17)10-8-9(15)4-5-11(10)16/h4-5,8H,6-7H2,1-3H3
InChIKeyDUHPXTINRLABPE-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.60
Rot. Bonds1

About CID 101083639

CID 101083639 (PubChem CID 101083639) has the molecular formula C13H16NO3 and a molecular weight of 234.28 g/mol.

Molecular Properties

Compound NameCID 101083639
PubChem CID101083639
Molecular FormulaC13H16NO3
Molecular Weight234.28 g/mol
Exact Mass234.11
IUPAC Name—
SMILESCC1(C)CCC(C)(C2=CC(=O)C=CC2=O)N1[O]
InChIInChI=1S/C13H16NO3/c1-12(2)6-7-13(3,14(12)17)10-8-9(15)4-5-11(10)16/h4-5,8H,6-7H2,1-3H3
InChIKeyDUHPXTINRLABPE-UHFFFAOYSA-N
XLogP1.60
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.60
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 101083639?
The IUPAC name of CID 101083639 (CID 101083639) is not available.
What is the SMILES notation for CID 101083639?
The canonical SMILES for CID 101083639 is CC1(C)CCC(C)(C2=CC(=O)C=CC2=O)N1[O].
What is the InChIKey of CID 101083639?
The InChIKey is DUHPXTINRLABPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO3/c1-12(2)6-7-13(3,14(12)17)10-8-9(15)4-5-11(10)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of CID 101083639?
CID 101083639 has a molecular weight of 234.28 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101083639 is sourced from PubChem (CID 101083639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).