2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile

C18H14N2 — CID 150648656

IUPAC2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile
SMILESN#CCC1(CC#N)c2ccccc2Cc2ccccc21
InChIInChI=1S/C18H14N2/c19-11-9-18(10-12-20)16-7-3-1-5-14(16)13-15-6-2-4-8-17(15)18/h1-8H,9-10,13H2
InChIKeyJBKFWQRMPCHRKY-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.70
Rot. Bonds2

About 2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile

2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile (PubChem CID 150648656) has the molecular formula C18H14N2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile.

Molecular Properties

Compound Name2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile
PubChem CID150648656
Molecular FormulaC18H14N2
Molecular Weight258.32 g/mol
Exact Mass258.12
IUPAC Name2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile
SMILESN#CCC1(CC#N)c2ccccc2Cc2ccccc21
InChIInChI=1S/C18H14N2/c19-11-9-18(10-12-20)16-7-3-1-5-14(16)13-15-6-2-4-8-17(15)18/h1-8H,9-10,13H2
InChIKeyJBKFWQRMPCHRKY-UHFFFAOYSA-N
XLogP3.70
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(cyanomethyl)-2,3-dihydroindene-1-carbonitrile
CID 6925451
10,10-bis(methoxymethyl)-9H-anthracene
CID 22140519
3-[9-(3-aminopropyl)-10H-anthracen-9-yl]propan-1-amine
CID 150234775
ethane;methane;10,10'-spirobi[9H-anthracene]
CID 157229277
2-(1,1,3-trimethyl-2H-1-benzosilol-3-yl)acetonitrile
CID 102478898
2-[(1R)-1-(4-methoxyphenyl)-2,3-dihydroinden-1-yl]acetonitrile
CID 102389675
ethane;spiro[9H-anthracene-10,9'-fluorene]
CID 90717340
bicyclo[8.1.0]undeca-1,3,5,7,9-pentaene
CID 91124939
bicyclo[4.1.0]hepta-1,3,5-triene;methane
CID 157397080
2-(2-methyl-3-oxo-1H-inden-2-yl)acetonitrile
CID 122218044
2-(2-fluoro-3,4-dihydrochromen-2-yl)acetonitrile
CID 141163115
10-phenyl-10-prop-1-ynyl-9H-anthracene
CID 153435981

Frequently Asked Questions

What is the IUPAC name of 2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile?
The IUPAC name of 2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile (CID 150648656) is 2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile.
What is the SMILES notation for 2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile?
The canonical SMILES for 2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile is N#CCC1(CC#N)c2ccccc2Cc2ccccc21.
What is the InChIKey of 2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile?
The InChIKey is JBKFWQRMPCHRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2/c19-11-9-18(10-12-20)16-7-3-1-5-14(16)13-15-6-2-4-8-17(15)18/h1-8H,9-10,13H2.
What are the key properties of 2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile?
2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile has a molecular weight of 258.32 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile is sourced from PubChem (CID 150648656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).