2-tert-butyl-4-isocyano-1-methylbenzene

C12H15N — CID 159628061

IUPAC2-tert-butyl-4-isocyano-1-methylbenzene
SMILES[C-]#[N+]c1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C12H15N/c1-9-6-7-10(13-5)8-11(9)12(2,3)4/h6-8H,1-4H3
InChIKeyFKKKVQABSYRYRD-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.84
Rot. Bonds

About 2-tert-butyl-4-isocyano-1-methylbenzene

2-tert-butyl-4-isocyano-1-methylbenzene (PubChem CID 159628061) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-tert-butyl-4-isocyano-1-methylbenzene.

Molecular Properties

Compound Name2-tert-butyl-4-isocyano-1-methylbenzene
PubChem CID159628061
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-tert-butyl-4-isocyano-1-methylbenzene
SMILES[C-]#[N+]c1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C12H15N/c1-9-6-7-10(13-5)8-11(9)12(2,3)4/h6-8H,1-4H3
InChIKeyFKKKVQABSYRYRD-UHFFFAOYSA-N
XLogP3.84
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene
CID 57200258
1,3-ditert-butyl-5-isocyanoazulene
CID 86052658
5-isocyano-2-methylbenzenesulfonic acid
CID 58914066
4-isocyano-1-methyl-2-propan-2-ylbenzene
CID 140841479
4-isocyano-2-methoxy-1-methylbenzene
CID 58757440
6-tert-butyl-2-isocyano-7-methyldibenzotellurophene
CID 169026240
3-tert-butyl-4-methylphenol
CID 13130216
4-(4-isocyanophenyl)-1,2-dimethylbenzene
CID 146830010
5-tert-butyl-2-isocyano-9,9-dimethylfluorene
CID 164818788
4-isocyano-2-(trifluoromethyl)phenol
CID 59260139
6-tert-butyl-3-isocyano-7-methyl-5-phenylbenzo[b][1]benzostibole
CID 169026338
tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate
CID 87152988

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-isocyano-1-methylbenzene?
The IUPAC name of 2-tert-butyl-4-isocyano-1-methylbenzene (CID 159628061) is 2-tert-butyl-4-isocyano-1-methylbenzene.
What is the SMILES notation for 2-tert-butyl-4-isocyano-1-methylbenzene?
The canonical SMILES for 2-tert-butyl-4-isocyano-1-methylbenzene is [C-]#[N+]c1ccc(C)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-isocyano-1-methylbenzene?
The InChIKey is FKKKVQABSYRYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-9-6-7-10(13-5)8-11(9)12(2,3)4/h6-8H,1-4H3.
What are the key properties of 2-tert-butyl-4-isocyano-1-methylbenzene?
2-tert-butyl-4-isocyano-1-methylbenzene has a molecular weight of 173.26 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-isocyano-1-methylbenzene is sourced from PubChem (CID 159628061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).