3-butoxynaphthalene-2,7-dicarbonitrile

C16H14N2O — CID 23118700

IUPAC3-butoxynaphthalene-2,7-dicarbonitrile
SMILESCCCCOc1cc2ccc(C#N)cc2cc1C#N
InChIInChI=1S/C16H14N2O/c1-2-3-6-19-16-9-13-5-4-12(10-17)7-14(13)8-15(16)11-18/h4-5,7-9H,2-3,6H2,1H3
InChIKeyRXBNHTPYFHMDAL-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.76
Rot. Bonds4

About 3-butoxynaphthalene-2,7-dicarbonitrile

3-butoxynaphthalene-2,7-dicarbonitrile (PubChem CID 23118700) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-butoxynaphthalene-2,7-dicarbonitrile.

Molecular Properties

Compound Name3-butoxynaphthalene-2,7-dicarbonitrile
PubChem CID23118700
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name3-butoxynaphthalene-2,7-dicarbonitrile
SMILESCCCCOc1cc2ccc(C#N)cc2cc1C#N
InChIInChI=1S/C16H14N2O/c1-2-3-6-19-16-9-13-5-4-12(10-17)7-14(13)8-15(16)11-18/h4-5,7-9H,2-3,6H2,1H3
InChIKeyRXBNHTPYFHMDAL-UHFFFAOYSA-N
XLogP3.76
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-4-methylsulfanyloxybenzonitrile
CID 143156501
2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile
CID 102327271
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
4-decoxybenzonitrile
CID 19021371
4-chloro-2-pentoxybenzonitrile
CID 63094612
2-butoxy-4-methylsulfonylbenzonitrile
CID 59169933
6-(2-methylpropoxy)naphthalene-2-carbonitrile
CID 121256525
anthracene-2,6-dicarbonitrile
CID 89012264
3-bromo-4-octoxybenzonitrile
CID 82797429
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
3-fluoro-4-nonoxybenzonitrile
CID 107670423
6,7-didodecoxytriphenylene-2,11-dicarbonitrile
CID 101498904

Frequently Asked Questions

What is the IUPAC name of 3-butoxynaphthalene-2,7-dicarbonitrile?
The IUPAC name of 3-butoxynaphthalene-2,7-dicarbonitrile (CID 23118700) is 3-butoxynaphthalene-2,7-dicarbonitrile.
What is the SMILES notation for 3-butoxynaphthalene-2,7-dicarbonitrile?
The canonical SMILES for 3-butoxynaphthalene-2,7-dicarbonitrile is CCCCOc1cc2ccc(C#N)cc2cc1C#N.
What is the InChIKey of 3-butoxynaphthalene-2,7-dicarbonitrile?
The InChIKey is RXBNHTPYFHMDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-2-3-6-19-16-9-13-5-4-12(10-17)7-14(13)8-15(16)11-18/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 3-butoxynaphthalene-2,7-dicarbonitrile?
3-butoxynaphthalene-2,7-dicarbonitrile has a molecular weight of 250.30 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxynaphthalene-2,7-dicarbonitrile is sourced from PubChem (CID 23118700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).