2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene

C18H19N — CID 122188193

IUPAC2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene
SMILES[C-]#[N+]c1ccc(C)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H19N/c1-13-6-11-17(19-5)16(12-13)14-7-9-15(10-8-14)18(2,3)4/h6-12H,1-4H3
InChIKeyZMOVFZPPALLFHE-UHFFFAOYSA-N
MW249.36 g/mol
LogP5.51
Rot. Bonds1

About 2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene

2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene (PubChem CID 122188193) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene
PubChem CID122188193
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene
SMILES[C-]#[N+]c1ccc(C)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H19N/c1-13-6-11-17(19-5)16(12-13)14-7-9-15(10-8-14)18(2,3)4/h6-12H,1-4H3
InChIKeyZMOVFZPPALLFHE-UHFFFAOYSA-N
XLogP5.51
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.36
LogP ≤ 55.51
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

1,2-diisocyano-4,5-bis(4-methylphenyl)benzene
CID 178078248
1-tert-butyl-4-methylbenzene
CID 163486601
4-tert-butyl-1,2-diisocyanobenzene
CID 59436684
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane
CID 159820508
1-isocyano-2-(3-methylphenyl)benzene
CID 165176431
5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene
CID 161458032
1-tert-butyl-4-methylbenzene;2-tert-butyl-6-methylnaphthalene
CID 159784844
2-bromo-4-tert-butyl-1-(4-methylphenyl)benzene
CID 164892740
4-tert-butyl-1-fluoro-2-(4-methylphenyl)benzene
CID 58049386
4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile
CID 58954366
1-tert-butyl-4-methylbenzene;dibromozinc
CID 174651577

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene?
The IUPAC name of 2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene (CID 122188193) is 2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene is [C-]#[N+]c1ccc(C)cc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene?
The InChIKey is ZMOVFZPPALLFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-13-6-11-17(19-5)16(12-13)14-7-9-15(10-8-14)18(2,3)4/h6-12H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene?
2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene has a molecular weight of 249.36 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene is sourced from PubChem (CID 122188193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).