3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile

C14H15NO3 — CID 103568025

IUPAC3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile
SMILESCOc1cc(C#N)cc(OC2CCCC(=O)C2)c1
InChIInChI=1S/C14H15NO3/c1-17-13-5-10(9-15)6-14(8-13)18-12-4-2-3-11(16)7-12/h5-6,8,12H,2-4,7H2,1H3
InChIKeyCPLABCMTYQUNHF-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.46
Rot. Bonds3

About 3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile

3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile (PubChem CID 103568025) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile.

Molecular Properties

Compound Name3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile
PubChem CID103568025
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile
SMILESCOc1cc(C#N)cc(OC2CCCC(=O)C2)c1
InChIInChI=1S/C14H15NO3/c1-17-13-5-10(9-15)6-14(8-13)18-12-4-2-3-11(16)7-12/h5-6,8,12H,2-4,7H2,1H3
InChIKeyCPLABCMTYQUNHF-UHFFFAOYSA-N
XLogP2.46
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile?
The IUPAC name of 3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile (CID 103568025) is 3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile.
What is the SMILES notation for 3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile?
The canonical SMILES for 3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile is COc1cc(C#N)cc(OC2CCCC(=O)C2)c1.
What is the InChIKey of 3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile?
The InChIKey is CPLABCMTYQUNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-17-13-5-10(9-15)6-14(8-13)18-12-4-2-3-11(16)7-12/h5-6,8,12H,2-4,7H2,1H3.
What are the key properties of 3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile?
3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile has a molecular weight of 245.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile is sourced from PubChem (CID 103568025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).