3-methoxyphenanthrene-1-carbonitrile

C16H11NO — CID 2801821

IUPAC3-methoxyphenanthrene-1-carbonitrile
SMILESCOc1cc(C#N)c2ccc3ccccc3c2c1
InChIInChI=1S/C16H11NO/c1-18-13-8-12(10-17)15-7-6-11-4-2-3-5-14(11)16(15)9-13/h2-9H,1H3
InChIKeyLUFDEFZTDTXFCP-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.87
Rot. Bonds1

About 3-methoxyphenanthrene-1-carbonitrile

3-methoxyphenanthrene-1-carbonitrile (PubChem CID 2801821) has the molecular formula C16H11NO and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-methoxyphenanthrene-1-carbonitrile.

Molecular Properties

Compound Name3-methoxyphenanthrene-1-carbonitrile
PubChem CID2801821
Molecular FormulaC16H11NO
Molecular Weight233.27 g/mol
Exact Mass233.08
IUPAC Name3-methoxyphenanthrene-1-carbonitrile
SMILESCOc1cc(C#N)c2ccc3ccccc3c2c1
InChIInChI=1S/C16H11NO/c1-18-13-8-12(10-17)15-7-6-11-4-2-3-5-14(11)16(15)9-13/h2-9H,1H3
InChIKeyLUFDEFZTDTXFCP-UHFFFAOYSA-N
XLogP3.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxyphenanthrene-1-carbonitrile?
The IUPAC name of 3-methoxyphenanthrene-1-carbonitrile (CID 2801821) is 3-methoxyphenanthrene-1-carbonitrile.
What is the SMILES notation for 3-methoxyphenanthrene-1-carbonitrile?
The canonical SMILES for 3-methoxyphenanthrene-1-carbonitrile is COc1cc(C#N)c2ccc3ccccc3c2c1.
What is the InChIKey of 3-methoxyphenanthrene-1-carbonitrile?
The InChIKey is LUFDEFZTDTXFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO/c1-18-13-8-12(10-17)15-7-6-11-4-2-3-5-14(11)16(15)9-13/h2-9H,1H3.
What are the key properties of 3-methoxyphenanthrene-1-carbonitrile?
3-methoxyphenanthrene-1-carbonitrile has a molecular weight of 233.27 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyphenanthrene-1-carbonitrile is sourced from PubChem (CID 2801821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).