anthracene-1-carbonitrile

C15H9N — CID 3036603

IUPACanthracene-1-carbonitrile
SMILESN#Cc1cccc2cc3ccccc3cc12
InChIInChI=1S/C15H9N/c16-10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-9H
InChIKeyWVAHKIQKDXQWAR-UHFFFAOYSA-N
MW203.24 g/mol
LogP3.86
Rot. Bonds

About anthracene-1-carbonitrile

anthracene-1-carbonitrile (PubChem CID 3036603) has the molecular formula C15H9N and a molecular weight of 203.24 g/mol. Its IUPAC name is anthracene-1-carbonitrile.

Molecular Properties

Compound Nameanthracene-1-carbonitrile
PubChem CID3036603
Molecular FormulaC15H9N
Molecular Weight203.24 g/mol
Exact Mass203.07
IUPAC Nameanthracene-1-carbonitrile
SMILESN#Cc1cccc2cc3ccccc3cc12
InChIInChI=1S/C15H9N/c16-10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-9H
InChIKeyWVAHKIQKDXQWAR-UHFFFAOYSA-N
XLogP3.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of anthracene-1-carbonitrile?
The IUPAC name of anthracene-1-carbonitrile (CID 3036603) is anthracene-1-carbonitrile.
What is the SMILES notation for anthracene-1-carbonitrile?
The canonical SMILES for anthracene-1-carbonitrile is N#Cc1cccc2cc3ccccc3cc12.
What is the InChIKey of anthracene-1-carbonitrile?
The InChIKey is WVAHKIQKDXQWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N/c16-10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-9H.
What are the key properties of anthracene-1-carbonitrile?
anthracene-1-carbonitrile has a molecular weight of 203.24 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-1-carbonitrile is sourced from PubChem (CID 3036603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).