3-anthracen-9-ylpropanenitrile

C17H13N — CID 14069397

IUPAC3-anthracen-9-ylpropanenitrile
SMILESN#CCCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C17H13N/c18-11-5-10-17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17/h1-4,6-9,12H,5,10H2
InChIKeyOJJZRMKWIBKJIS-UHFFFAOYSA-N
MW231.30 g/mol
LogP4.45
Rot. Bonds2

About 3-anthracen-9-ylpropanenitrile

3-anthracen-9-ylpropanenitrile (PubChem CID 14069397) has the molecular formula C17H13N and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-anthracen-9-ylpropanenitrile.

Molecular Properties

Compound Name3-anthracen-9-ylpropanenitrile
PubChem CID14069397
Molecular FormulaC17H13N
Molecular Weight231.30 g/mol
Exact Mass231.10
IUPAC Name3-anthracen-9-ylpropanenitrile
SMILESN#CCCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C17H13N/c18-11-5-10-17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17/h1-4,6-9,12H,5,10H2
InChIKeyOJJZRMKWIBKJIS-UHFFFAOYSA-N
XLogP4.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile
CID 101494129
3-anthracen-9-ylpropylphosphane
CID 155025823
4-anthracen-9-ylbutylphosphane
CID 155025786
3-naphthalen-2-ylpropanenitrile
CID 13308301
4-(4-anthracen-9-ylbutoxy)benzonitrile
CID 175778669
9-(anthracen-9-ylmethyl)anthracene;ethane
CID 91026872
anthracen-9-ylmethyloxidanium
CID 143222944
9-[(anthracen-9-ylmethyldiselanyl)methyl]anthracene
CID 12570915
acetonitrile;9-anthracen-9-ylanthracene
CID 71362371
3-anthracen-9-ylpropyl(diphenyl)sulfanium
CID 19782939
4-anthracen-2-ylbutanenitrile
CID 102026436
[3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate
CID 23047984

Frequently Asked Questions

What is the IUPAC name of 3-anthracen-9-ylpropanenitrile?
The IUPAC name of 3-anthracen-9-ylpropanenitrile (CID 14069397) is 3-anthracen-9-ylpropanenitrile.
What is the SMILES notation for 3-anthracen-9-ylpropanenitrile?
The canonical SMILES for 3-anthracen-9-ylpropanenitrile is N#CCCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 3-anthracen-9-ylpropanenitrile?
The InChIKey is OJJZRMKWIBKJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N/c18-11-5-10-17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17/h1-4,6-9,12H,5,10H2.
What are the key properties of 3-anthracen-9-ylpropanenitrile?
3-anthracen-9-ylpropanenitrile has a molecular weight of 231.30 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-ylpropanenitrile is sourced from PubChem (CID 14069397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).