3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile

C15H10N4O2 — CID 3352702

IUPAC3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
SMILESCOc1cccc(C2C(C#N)(C#N)C2(C#N)C#N)c1OC
InChIInChI=1S/C15H10N4O2/c1-20-11-5-3-4-10(12(11)21-2)13-14(6-16,7-17)15(13,8-18)9-19/h3-5,13H,1-2H3
InChIKeyQSWUFIWBJGOTDG-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.87
Rot. Bonds3

About 3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile

3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile (PubChem CID 3352702) has the molecular formula C15H10N4O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
PubChem CID3352702
Molecular FormulaC15H10N4O2
Molecular Weight278.27 g/mol
Exact Mass278.08
IUPAC Name3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
SMILESCOc1cccc(C2C(C#N)(C#N)C2(C#N)C#N)c1OC
InChIInChI=1S/C15H10N4O2/c1-20-11-5-3-4-10(12(11)21-2)13-14(6-16,7-17)15(13,8-18)9-19/h3-5,13H,1-2H3
InChIKeyQSWUFIWBJGOTDG-UHFFFAOYSA-N
XLogP1.87
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2,3-dimethoxybenzene
CID 22923325
3-(3,4-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3352701
(1S,3S,5S,8S)-3-(2,3-dimethoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 100818333
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
dimethyl 4-(2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4232319
(1S)-1-[(1S,2R)-2-(2,3-dimethoxyphenyl)cyclopropyl]ethanol
CID 124552585
(1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 8607007
3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162788079
1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
CID 79124724
6-(2,3-dimethoxyphenyl)-3-azabicyclo[3.1.0]hexane
CID 83822143
(2R)-2-(2,3-dimethoxyphenyl)azetidine;hydrochloride
CID 171197120
(1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 11901239

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile (CID 3352702) is 3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile is COc1cccc(C2C(C#N)(C#N)C2(C#N)C#N)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile?
The InChIKey is QSWUFIWBJGOTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2/c1-20-11-5-3-4-10(12(11)21-2)13-14(6-16,7-17)15(13,8-18)9-19/h3-5,13H,1-2H3.
What are the key properties of 3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile?
3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile has a molecular weight of 278.27 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 3352702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).