2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile

C19H19Cl2NO2 — CID 21289570

IUPAC2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile
SMILESCCCC12CCC(=O)C=C1c1c(cc(OCC#N)c(Cl)c1Cl)CC2
InChIInChI=1S/C19H19Cl2NO2/c1-2-5-19-6-3-12-10-15(24-9-8-22)17(20)18(21)16(12)14(19)11-13(23)4-7-19/h10-11H,2-7,9H2,1H3
InChIKeyMOYZDYLNGDHKEQ-UHFFFAOYSA-N
MW364.27 g/mol
LogP5.37
Rot. Bonds4

About 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile

2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile (PubChem CID 21289570) has the molecular formula C19H19Cl2NO2 and a molecular weight of 364.27 g/mol. Its IUPAC name is 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile.

Molecular Properties

Compound Name2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile
PubChem CID21289570
Molecular FormulaC19H19Cl2NO2
Molecular Weight364.27 g/mol
Exact Mass363.08
IUPAC Name2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile
SMILESCCCC12CCC(=O)C=C1c1c(cc(OCC#N)c(Cl)c1Cl)CC2
InChIInChI=1S/C19H19Cl2NO2/c1-2-5-19-6-3-12-10-15(24-9-8-22)17(20)18(21)16(12)14(19)11-13(23)4-7-19/h10-11H,2-7,9H2,1H3
InChIKeyMOYZDYLNGDHKEQ-UHFFFAOYSA-N
XLogP5.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.27
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile?
The IUPAC name of 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile (CID 21289570) is 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile.
What is the SMILES notation for 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile?
The canonical SMILES for 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile is CCCC12CCC(=O)C=C1c1c(cc(OCC#N)c(Cl)c1Cl)CC2.
What is the InChIKey of 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile?
The InChIKey is MOYZDYLNGDHKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO2/c1-2-5-19-6-3-12-10-15(24-9-8-22)17(20)18(21)16(12)14(19)11-13(23)4-7-19/h10-11H,2-7,9H2,1H3.
What are the key properties of 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile?
2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile has a molecular weight of 364.27 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile is sourced from PubChem (CID 21289570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).