3,6-dibutoxybenzene-1,2-dicarbonitrile

C16H20N2O2 — CID 5212614

IUPAC3,6-dibutoxybenzene-1,2-dicarbonitrile
SMILESCCCCOc1ccc(OCCCC)c(C#N)c1C#N
InChIInChI=1S/C16H20N2O2/c1-3-5-9-19-15-7-8-16(20-10-6-4-2)14(12-18)13(15)11-17/h7-8H,3-6,9-10H2,1-2H3
InChIKeyRJFAMAFEWDBSLX-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.79
Rot. Bonds8

About 3,6-dibutoxybenzene-1,2-dicarbonitrile

3,6-dibutoxybenzene-1,2-dicarbonitrile (PubChem CID 5212614) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3,6-dibutoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-dibutoxybenzene-1,2-dicarbonitrile
PubChem CID5212614
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3,6-dibutoxybenzene-1,2-dicarbonitrile
SMILESCCCCOc1ccc(OCCCC)c(C#N)c1C#N
InChIInChI=1S/C16H20N2O2/c1-3-5-9-19-15-7-8-16(20-10-6-4-2)14(12-18)13(15)11-17/h7-8H,3-6,9-10H2,1-2H3
InChIKeyRJFAMAFEWDBSLX-UHFFFAOYSA-N
XLogP3.79
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Benzyloxy)Phthalonitrile
CID 15569251
6-methoxy-2H-chromene-3-carbonitrile
CID 42440
2-Ethoxybenzonitrile
CID 576922
2,5-Dimethoxybenzonitrile
CID 79200
4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile
CID 57340730
2-Allyl-4-methoxy-1-propoxybenzene (4c)
CID 24770788
2-[(5-Hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]benzonitrile
CID 16324658
4-(2-Propylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 44592067
2-(4-Methoxyphenoxy)benzonitrile
CID 2767824
Benzene, 1,4-dimethoxy-2,3-dimethyl-
CID 148299
4-Pentyloxyphthalonitrile
CID 537786
4-Butoxyphthalonitrile
CID 546656

Frequently Asked Questions

What is the IUPAC name of 3,6-dibutoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-dibutoxybenzene-1,2-dicarbonitrile (CID 5212614) is 3,6-dibutoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-dibutoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-dibutoxybenzene-1,2-dicarbonitrile is CCCCOc1ccc(OCCCC)c(C#N)c1C#N.
What is the InChIKey of 3,6-dibutoxybenzene-1,2-dicarbonitrile?
The InChIKey is RJFAMAFEWDBSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-5-9-19-15-7-8-16(20-10-6-4-2)14(12-18)13(15)11-17/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of 3,6-dibutoxybenzene-1,2-dicarbonitrile?
3,6-dibutoxybenzene-1,2-dicarbonitrile has a molecular weight of 272.35 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibutoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 5212614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).