2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile

C18H8N4 — CID 59760724

IUPAC2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1c2c(c(=C(C#N)[N+]#[C-])c3c1=CCC=3)=CCC=2
InChIInChI=1S/C18H8N4/c1-21-15(9-19)17-11-5-3-7-13(11)18(16(10-20)22-2)14-8-4-6-12(14)17/h5-8H,3-4H2/b17-15-,18-16+
InChIKeyIPMSMFFDROHZIA-JRDMOELTSA-N
MW280.29 g/mol
LogP-1.28
Rot. Bonds

About 2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile

2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 59760724) has the molecular formula C18H8N4 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile
PubChem CID59760724
Molecular FormulaC18H8N4
Molecular Weight280.29 g/mol
Exact Mass280.07
IUPAC Name2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1c2c(c(=C(C#N)[N+]#[C-])c3c1=CCC=3)=CCC=2
InChIInChI=1S/C18H8N4/c1-21-15(9-19)17-11-5-3-7-13(11)18(16(10-20)22-2)14-8-4-6-12(14)17/h5-8H,3-4H2/b17-15-,18-16+
InChIKeyIPMSMFFDROHZIA-JRDMOELTSA-N
XLogP-1.28
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
CID 76828554
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184
2-[5-[cyano(isocyano)methylidene]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
CID 22964366
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile
CID 155625770
2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
CID 76766325
2-[(5E)-5-[cyano(isocyano)methylidene]thiophen-2-ylidene]propanedinitrile
CID 88853104
(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
CID 168853223
2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
CID 74009399
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-difluoro-3,6-bis(3,4,5-trifluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123864529
(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 158664467
(2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile
CID 88853101

Frequently Asked Questions

What is the IUPAC name of 2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile (CID 59760724) is 2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=c1c2c(c(=C(C#N)[N+]#[C-])c3c1=CCC=3)=CCC=2.
What is the InChIKey of 2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is IPMSMFFDROHZIA-JRDMOELTSA-N. The full InChI is InChI=1S/C18H8N4/c1-21-15(9-19)17-11-5-3-7-13(11)18(16(10-20)22-2)14-8-4-6-12(14)17/h5-8H,3-4H2/b17-15-,18-16+.
What are the key properties of 2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile?
2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 280.29 g/mol, XLogP of -1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59760724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).