2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile

C18H15N — CID 141335330

IUPAC2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESN#CC1CCC2C=Cc3c4c(ccc3=C2C1)=CC=C4
InChIInChI=1S/C18H15N/c19-11-12-4-5-14-7-8-16-15-3-1-2-13(15)6-9-17(16)18(14)10-12/h1-3,6-9,12,14H,4-5,10H2
InChIKeyXYNQLZFBYWXVDB-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.61
Rot. Bonds

About 2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile

2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (PubChem CID 141335330) has the molecular formula C18H15N and a molecular weight of 245.33 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
PubChem CID141335330
Molecular FormulaC18H15N
Molecular Weight245.33 g/mol
Exact Mass245.12
IUPAC Name2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESN#CC1CCC2C=Cc3c4c(ccc3=C2C1)=CC=C4
InChIInChI=1S/C18H15N/c19-11-12-4-5-14-7-8-16-15-3-1-2-13(15)6-9-17(16)18(14)10-12/h1-3,6-9,12,14H,4-5,10H2
InChIKeyXYNQLZFBYWXVDB-UHFFFAOYSA-N
XLogP2.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The IUPAC name of 2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (CID 141335330) is 2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is N#CC1CCC2C=Cc3c4c(ccc3=C2C1)=CC=C4.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The InChIKey is XYNQLZFBYWXVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N/c19-11-12-4-5-14-7-8-16-15-3-1-2-13(15)6-9-17(16)18(14)10-12/h1-3,6-9,12,14H,4-5,10H2.
What are the key properties of 2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile has a molecular weight of 245.33 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is sourced from PubChem (CID 141335330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).