2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile

C18H18N2 — CID 76826386

IUPAC2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C(C)=C(C(C)(C)C)Cc2ccccc21
InChIInChI=1S/C18H18N2/c1-12-15(18(2,3)4)10-13-8-6-7-9-14(13)17(12)16(11-19)20-5/h6-9H,10H2,1-4H3
InChIKeyACMAQBLHMQZWSS-UHFFFAOYSA-N
MW262.36 g/mol
LogP4.76
Rot. Bonds

About 2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile

2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile (PubChem CID 76826386) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile
PubChem CID76826386
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C(C)=C(C(C)(C)C)Cc2ccccc21
InChIInChI=1S/C18H18N2/c1-12-15(18(2,3)4)10-13-8-6-7-9-14(13)17(12)16(11-19)20-5/h6-9H,10H2,1-4H3
InChIKeyACMAQBLHMQZWSS-UHFFFAOYSA-N
XLogP4.76
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 54.76
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

[3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate
CID 21040498
(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile
CID 172525597
(2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile
CID 59523087
2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile
CID 72576976
(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-(4-methylphenyl)iminoinden-1-ylidene]-2-isocyanoacetonitrile
CID 20816602
2-(2-oxo-3H-inden-1-ylidene)propanedinitrile
CID 135563830
(2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile
CID 59942900
(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile
CID 90981191
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
CID 58301272
3-methyl-1H-indene-2-carbonitrile
CID 2753059
2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
CID 72572181
2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile
CID 59858231

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile?
The IUPAC name of 2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile (CID 76826386) is 2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for 2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile?
The canonical SMILES for 2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C(C)=C(C(C)(C)C)Cc2ccccc21.
What is the InChIKey of 2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile?
The InChIKey is ACMAQBLHMQZWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c1-12-15(18(2,3)4)10-13-8-6-7-9-14(13)17(12)16(11-19)20-5/h6-9H,10H2,1-4H3.
What are the key properties of 2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile?
2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile has a molecular weight of 262.36 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 76826386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).