3-butoxybenzene-1,2-dicarbonitrile

C12H12N2O — CID 18469841

IUPAC3-butoxybenzene-1,2-dicarbonitrile
SMILESCCCCOc1cccc(C#N)c1C#N
InChIInChI=1S/C12H12N2O/c1-2-3-7-15-12-6-4-5-10(8-13)11(12)9-14/h4-6H,2-3,7H2,1H3
InChIKeyIOYBLYAUPGRGAS-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.61
Rot. Bonds4

About 3-butoxybenzene-1,2-dicarbonitrile

3-butoxybenzene-1,2-dicarbonitrile (PubChem CID 18469841) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-butoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-butoxybenzene-1,2-dicarbonitrile
PubChem CID18469841
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-butoxybenzene-1,2-dicarbonitrile
SMILESCCCCOc1cccc(C#N)c1C#N
InChIInChI=1S/C12H12N2O/c1-2-3-7-15-12-6-4-5-10(8-13)11(12)9-14/h4-6H,2-3,7H2,1H3
InChIKeyIOYBLYAUPGRGAS-UHFFFAOYSA-N
XLogP2.61
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.61
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-chloro-6-hexoxybenzonitrile
CID 63513082
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-amino-3-pentoxybenzonitrile
CID 104717212
3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile
CID 21014626
3-[2-(2,3-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19922197
2-hexoxy-6-nitrobenzonitrile
CID 125468963
2-bromo-3-propoxybenzonitrile
CID 172915392
1,4-dibutoxynaphthalene-2-carbonitrile
CID 102193876
2-decoxy-6-phenylbenzonitrile
CID 70475656
2,6-diethoxybenzonitrile
CID 3018118
2-chloro-6-(3-ethoxypropoxy)benzonitrile
CID 79032993

Frequently Asked Questions

What is the IUPAC name of 3-butoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3-butoxybenzene-1,2-dicarbonitrile (CID 18469841) is 3-butoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-butoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-butoxybenzene-1,2-dicarbonitrile is CCCCOc1cccc(C#N)c1C#N.
What is the InChIKey of 3-butoxybenzene-1,2-dicarbonitrile?
The InChIKey is IOYBLYAUPGRGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-3-7-15-12-6-4-5-10(8-13)11(12)9-14/h4-6H,2-3,7H2,1H3.
What are the key properties of 3-butoxybenzene-1,2-dicarbonitrile?
3-butoxybenzene-1,2-dicarbonitrile has a molecular weight of 200.24 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 18469841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).