2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile

C10N4O2 — CID 76828554

IUPAC2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1c(=O)c(=O)c1=C(C#N)[N+]#[C-]
InChIInChI=1S/C10N4O2/c1-13-5(3-11)7-8(6(4-12)14-2)10(16)9(7)15
InChIKeyZRMBBCIQNFEGKG-UHFFFAOYSA-N
MW208.14 g/mol
LogP-1.62
Rot. Bonds

About 2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile

2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile (PubChem CID 76828554) has the molecular formula C10N4O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is 2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
PubChem CID76828554
Molecular FormulaC10N4O2
Molecular Weight208.14 g/mol
Exact Mass208.00
IUPAC Name2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1c(=O)c(=O)c1=C(C#N)[N+]#[C-]
InChIInChI=1S/C10N4O2/c1-13-5(3-11)7-8(6(4-12)14-2)10(16)9(7)15
InChIKeyZRMBBCIQNFEGKG-UHFFFAOYSA-N
XLogP-1.62
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184
2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
CID 72572181
2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile
CID 59760724
2-[5-[cyano(isocyano)methylidene]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
CID 22964366
2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
CID 76766325
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-[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
(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
CID 58490119
(2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile
CID 58083832

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile (CID 76828554) is 2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=c1c(=O)c(=O)c1=C(C#N)[N+]#[C-].
What is the InChIKey of 2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile?
The InChIKey is ZRMBBCIQNFEGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10N4O2/c1-13-5(3-11)7-8(6(4-12)14-2)10(16)9(7)15.
What are the key properties of 2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile?
2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile has a molecular weight of 208.14 g/mol, XLogP of -1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 76828554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).