CID 139260778

C18H21NO2 — CID 139260778

IUPAC—
SMILESCN1c2ccccc2C(=O)C12CC1(CCCCC1)CC2=O
InChIInChI=1S/C18H21NO2/c1-19-14-8-4-3-7-13(14)16(21)18(19)12-17(11-15(18)20)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-12H2,1H3
InChIKeyHSCVPQVUEWWPDB-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.37
Rot. Bonds

About CID 139260778

CID 139260778 (PubChem CID 139260778) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol.

Molecular Properties

Compound NameCID 139260778
PubChem CID139260778
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name—
SMILESCN1c2ccccc2C(=O)C12CC1(CCCCC1)CC2=O
InChIInChI=1S/C18H21NO2/c1-19-14-8-4-3-7-13(14)16(21)18(19)12-17(11-15(18)20)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-12H2,1H3
InChIKeyHSCVPQVUEWWPDB-UHFFFAOYSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139260778?
The IUPAC name of CID 139260778 (CID 139260778) is not available.
What is the SMILES notation for CID 139260778?
The canonical SMILES for CID 139260778 is CN1c2ccccc2C(=O)C12CC1(CCCCC1)CC2=O.
What is the InChIKey of CID 139260778?
The InChIKey is HSCVPQVUEWWPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-19-14-8-4-3-7-13(14)16(21)18(19)12-17(11-15(18)20)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-12H2,1H3.
What are the key properties of CID 139260778?
CID 139260778 has a molecular weight of 283.37 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139260778 is sourced from PubChem (CID 139260778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).