1,2,3,4-tetrahydrophenanthrene-9-carbonitrile

C15H13N — CID 70596555

IUPAC1,2,3,4-tetrahydrophenanthrene-9-carbonitrile
SMILESN#Cc1cc2c(c3ccccc13)CCCC2
InChIInChI=1S/C15H13N/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h3-4,7-9H,1-2,5-6H2
InChIKeyDTJFQULGVZOVTH-UHFFFAOYSA-N
MW207.28 g/mol
LogP3.59
Rot. Bonds

About 1,2,3,4-tetrahydrophenanthrene-9-carbonitrile

1,2,3,4-tetrahydrophenanthrene-9-carbonitrile (PubChem CID 70596555) has the molecular formula C15H13N and a molecular weight of 207.28 g/mol. Its IUPAC name is 1,2,3,4-tetrahydrophenanthrene-9-carbonitrile.

Molecular Properties

Compound Name1,2,3,4-tetrahydrophenanthrene-9-carbonitrile
PubChem CID70596555
Molecular FormulaC15H13N
Molecular Weight207.28 g/mol
Exact Mass207.10
IUPAC Name1,2,3,4-tetrahydrophenanthrene-9-carbonitrile
SMILESN#Cc1cc2c(c3ccccc13)CCCC2
InChIInChI=1S/C15H13N/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h3-4,7-9H,1-2,5-6H2
InChIKeyDTJFQULGVZOVTH-UHFFFAOYSA-N
XLogP3.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydrophenanthrene-9-carbonitrile?
The IUPAC name of 1,2,3,4-tetrahydrophenanthrene-9-carbonitrile (CID 70596555) is 1,2,3,4-tetrahydrophenanthrene-9-carbonitrile.
What is the SMILES notation for 1,2,3,4-tetrahydrophenanthrene-9-carbonitrile?
The canonical SMILES for 1,2,3,4-tetrahydrophenanthrene-9-carbonitrile is N#Cc1cc2c(c3ccccc13)CCCC2.
What is the InChIKey of 1,2,3,4-tetrahydrophenanthrene-9-carbonitrile?
The InChIKey is DTJFQULGVZOVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h3-4,7-9H,1-2,5-6H2.
What are the key properties of 1,2,3,4-tetrahydrophenanthrene-9-carbonitrile?
1,2,3,4-tetrahydrophenanthrene-9-carbonitrile has a molecular weight of 207.28 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydrophenanthrene-9-carbonitrile is sourced from PubChem (CID 70596555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).