2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile

C14H8N4O2 — CID 22090418

IUPAC2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1cc(OC)c(=C(C#N)C#N)cc1OC
InChIInChI=1S/C14H8N4O2/c1-17-14(18-2)11-6-12(19-3)10(5-13(11)20-4)9(7-15)8-16/h5-6H,3-4H3
InChIKeyUKTNONAALOPASU-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.81
Rot. Bonds2

About 2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 22090418) has the molecular formula C14H8N4O2 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID22090418
Molecular FormulaC14H8N4O2
Molecular Weight264.24 g/mol
Exact Mass264.06
IUPAC Name2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1cc(OC)c(=C(C#N)C#N)cc1OC
InChIInChI=1S/C14H8N4O2/c1-17-14(18-2)11-6-12(19-3)10(5-13(11)20-4)9(7-15)8-16/h5-6H,3-4H3
InChIKeyUKTNONAALOPASU-UHFFFAOYSA-N
XLogP0.81
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 159003777
2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-methoxycyclohexa-1,4-dien-1-yl]oxyethyl hydrogen sulfate
CID 59032528
2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
CID 59171469
4-isocyano-2,5-dimethoxybenzonitrile
CID 59538836
2-[(1S,8R)-6-(dicyanomethylidene)-10,13-dimethoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaenylidene]propanedinitrile
CID 11868553
2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile
CID 2751882
2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile
CID 177120940
2-[(5E)-5-[5-(diisocyanomethylidene)furan-2-ylidene]furan-2-ylidene]propanedinitrile
CID 171734518
2-[(1S,8S)-6-(dicyanomethylidene)-11-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile
CID 7055037
4-methoxy-3-methylbenzoyl cyanide
CID 116918931
2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile
CID 10099820
methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
CID 19629030

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 22090418) is 2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=c1cc(OC)c(=C(C#N)C#N)cc1OC.
What is the InChIKey of 2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is UKTNONAALOPASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2/c1-17-14(18-2)11-6-12(19-3)10(5-13(11)20-4)9(7-15)8-16/h5-6H,3-4H3.
What are the key properties of 2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 264.24 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 22090418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).