(2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide

C10H3N4- — CID 140889252

IUPAC(2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide
SMILES[C-]#[N+]C1=C(C)C(=C=[N-])C(C#N)=C1[N+]#[C-]
InChIInChI=1S/C10H3N4/c1-6-7(4-11)8(5-12)10(14-3)9(6)13-2/h1H3/q-1
InChIKeyJXRNFPVTAZYIBG-UHFFFAOYSA-N
MW179.16 g/mol
LogP2.06
Rot. Bonds

About (2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide

(2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide (PubChem CID 140889252) has the molecular formula C10H3N4- and a molecular weight of 179.16 g/mol. Its IUPAC name is (2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide.

Molecular Properties

Compound Name(2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide
PubChem CID140889252
Molecular FormulaC10H3N4-
Molecular Weight179.16 g/mol
Exact Mass179.04
IUPAC Name(2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide
SMILES[C-]#[N+]C1=C(C)C(=C=[N-])C(C#N)=C1[N+]#[C-]
InChIInChI=1S/C10H3N4/c1-6-7(4-11)8(5-12)10(14-3)9(6)13-2/h1H3/q-1
InChIKeyJXRNFPVTAZYIBG-UHFFFAOYSA-N
XLogP2.06
TPSA54.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.16
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 59711136
2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
CID 160836540
(2,3,5-tricyanocyclopenta-2,4-dien-1-ylidene)methylideneazanide
CID 12679254
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile
CID 161460886
(1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene-1,2,3,4,5,6,7,8-octacarbonitrile
CID 122363126
(5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 20614844
3-isocyano-5-methylbenzonitrile
CID 58369567
1,2-diisocyanobenzene;2-methylbenzonitrile;propane
CID 159852662
5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 59449067
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile
CID 166509016
3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile
CID 177279500
2,4,5-tricyano-3-(iminomethylidene)cyclopenta-1,4-diene-1-diazonium
CID 129352913

Frequently Asked Questions

What is the IUPAC name of (2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide?
The IUPAC name of (2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide (CID 140889252) is (2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide.
What is the SMILES notation for (2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide?
The canonical SMILES for (2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide is [C-]#[N+]C1=C(C)C(=C=[N-])C(C#N)=C1[N+]#[C-].
What is the InChIKey of (2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide?
The InChIKey is JXRNFPVTAZYIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3N4/c1-6-7(4-11)8(5-12)10(14-3)9(6)13-2/h1H3/q-1.
What are the key properties of (2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide?
(2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide has a molecular weight of 179.16 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3,4-diisocyano-5-methylcyclopenta-2,4-dien-1-ylidene)methylideneazanide is sourced from PubChem (CID 140889252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).