(2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile

C13H14N2 — CID 58596469

IUPAC(2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=CCC(C(C)(C)C)=C1
InChIInChI=1S/C13H14N2/c1-13(2,3)11-7-5-6-10(8-11)12(9-14)15-4/h5-6,8H,7H2,1-3H3/b12-10-
InChIKeyDEVYBJHQGKFRCM-BENRWUELSA-N
MW198.27 g/mol
LogP3.62
Rot. Bonds

About (2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile

(2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile (PubChem CID 58596469) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile
PubChem CID58596469
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name(2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=CCC(C(C)(C)C)=C1
InChIInChI=1S/C13H14N2/c1-13(2,3)11-7-5-6-10(8-11)12(9-14)15-4/h5-6,8H,7H2,1-3H3/b12-10-
InChIKeyDEVYBJHQGKFRCM-BENRWUELSA-N
XLogP3.62
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile
CID 59858231
(2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile
CID 59523087
2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile
CID 59760724
(2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile
CID 171780433
2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile
CID 76826386
(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile
CID 172525597
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 18720996
(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile
CID 155625770
2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile
CID 58922089
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile (CID 58596469) is (2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/C=CCC(C(C)(C)C)=C1.
What is the InChIKey of (2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile?
The InChIKey is DEVYBJHQGKFRCM-BENRWUELSA-N. The full InChI is InChI=1S/C13H14N2/c1-13(2,3)11-7-5-6-10(8-11)12(9-14)15-4/h5-6,8H,7H2,1-3H3/b12-10-.
What are the key properties of (2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile?
(2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile has a molecular weight of 198.27 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 58596469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).