4-anthracen-2-ylbutanenitrile

C18H15N — CID 102026436

IUPAC4-anthracen-2-ylbutanenitrile
SMILESN#CCCCc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C18H15N/c19-10-4-3-5-14-8-9-17-12-15-6-1-2-7-16(15)13-18(17)11-14/h1-2,6-9,11-13H,3-5H2
InChIKeyZGNJPNICSDLYTA-UHFFFAOYSA-N
MW245.32 g/mol
LogP4.84
Rot. Bonds3

About 4-anthracen-2-ylbutanenitrile

4-anthracen-2-ylbutanenitrile (PubChem CID 102026436) has the molecular formula C18H15N and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-anthracen-2-ylbutanenitrile.

Molecular Properties

Compound Name4-anthracen-2-ylbutanenitrile
PubChem CID102026436
Molecular FormulaC18H15N
Molecular Weight245.32 g/mol
Exact Mass245.12
IUPAC Name4-anthracen-2-ylbutanenitrile
SMILESN#CCCCc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C18H15N/c19-10-4-3-5-14-8-9-17-12-15-6-1-2-7-16(15)13-18(17)11-14/h1-2,6-9,11-13H,3-5H2
InChIKeyZGNJPNICSDLYTA-UHFFFAOYSA-N
XLogP4.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-naphthalen-2-ylpropanenitrile
CID 13308301
4-(2-naphthalen-2-ylethylamino)butanenitrile
CID 115231991
2-butylpentacene
CID 172754039
2-butyltetracene
CID 177478805
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
2-octylanthracene
CID 23131226
2-(5,5-difluoropentyl)naphthalene
CID 68979271
7-[4-(6-cyanohexyl)phenyl]heptanenitrile
CID 90482540
4-[4-(bromomethyl)phenyl]butanenitrile
CID 22616137
4-(3-cyanopropyl)benzonitrile
CID 83927462
2-(fluoromethyl)anthracene
CID 175235135
pentacen-2-ylmethanethiol
CID 59381280

Frequently Asked Questions

What is the IUPAC name of 4-anthracen-2-ylbutanenitrile?
The IUPAC name of 4-anthracen-2-ylbutanenitrile (CID 102026436) is 4-anthracen-2-ylbutanenitrile.
What is the SMILES notation for 4-anthracen-2-ylbutanenitrile?
The canonical SMILES for 4-anthracen-2-ylbutanenitrile is N#CCCCc1ccc2cc3ccccc3cc2c1.
What is the InChIKey of 4-anthracen-2-ylbutanenitrile?
The InChIKey is ZGNJPNICSDLYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N/c19-10-4-3-5-14-8-9-17-12-15-6-1-2-7-16(15)13-18(17)11-14/h1-2,6-9,11-13H,3-5H2.
What are the key properties of 4-anthracen-2-ylbutanenitrile?
4-anthracen-2-ylbutanenitrile has a molecular weight of 245.32 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-2-ylbutanenitrile is sourced from PubChem (CID 102026436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).