3-ethylnaphthalene-2-carbonitrile

C13H11N — CID 54005757

IUPAC3-ethylnaphthalene-2-carbonitrile
SMILESCCc1cc2ccccc2cc1C#N
InChIInChI=1S/C13H11N/c1-2-10-7-11-5-3-4-6-12(11)8-13(10)9-14/h3-8H,2H2,1H3
InChIKeySIIRAWNYVCUXGM-UHFFFAOYSA-N
MW181.24 g/mol
LogP3.27
Rot. Bonds1

About 3-ethylnaphthalene-2-carbonitrile

3-ethylnaphthalene-2-carbonitrile (PubChem CID 54005757) has the molecular formula C13H11N and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-ethylnaphthalene-2-carbonitrile.

Molecular Properties

Compound Name3-ethylnaphthalene-2-carbonitrile
PubChem CID54005757
Molecular FormulaC13H11N
Molecular Weight181.24 g/mol
Exact Mass181.09
IUPAC Name3-ethylnaphthalene-2-carbonitrile
SMILESCCc1cc2ccccc2cc1C#N
InChIInChI=1S/C13H11N/c1-2-10-7-11-5-3-4-6-12(11)8-13(10)9-14/h3-8H,2H2,1H3
InChIKeySIIRAWNYVCUXGM-UHFFFAOYSA-N
XLogP3.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile
CID 135021537
naphthalene-2,3-dicarbonitrile
CID 601270
2-ethyl-4,5-dimethylbenzonitrile
CID 18728392
2-ethyl-4-methylbenzonitrile;methane;propane;toluene
CID 159408575
3-fluoronaphthalene-2-carbonitrile
CID 53485645
hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile
CID 139436117
2-(4-chloro-2-cyano-5-ethylphenyl)acetic acid
CID 118811192
anthracene-1-carbonitrile
CID 3036603
2-ethyl-4-ethynyl-5-methylbenzonitrile
CID 88988784
2-ethyl-4-nitrobenzonitrile
CID 67236310
2-ethyl-5-(trifluoromethyl)benzonitrile
CID 66612776
5-cyano-4-ethyl-2-methylbenzoic acid
CID 130892603

Frequently Asked Questions

What is the IUPAC name of 3-ethylnaphthalene-2-carbonitrile?
The IUPAC name of 3-ethylnaphthalene-2-carbonitrile (CID 54005757) is 3-ethylnaphthalene-2-carbonitrile.
What is the SMILES notation for 3-ethylnaphthalene-2-carbonitrile?
The canonical SMILES for 3-ethylnaphthalene-2-carbonitrile is CCc1cc2ccccc2cc1C#N.
What is the InChIKey of 3-ethylnaphthalene-2-carbonitrile?
The InChIKey is SIIRAWNYVCUXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N/c1-2-10-7-11-5-3-4-6-12(11)8-13(10)9-14/h3-8H,2H2,1H3.
What are the key properties of 3-ethylnaphthalene-2-carbonitrile?
3-ethylnaphthalene-2-carbonitrile has a molecular weight of 181.24 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylnaphthalene-2-carbonitrile is sourced from PubChem (CID 54005757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).