4-tert-butyl-1,2-diisocyanobenzene

C12H12N2 — CID 59436684

IUPAC4-tert-butyl-1,2-diisocyanobenzene
SMILES[C-]#[N+]c1ccc(C(C)(C)C)cc1[N+]#[C-]
InChIInChI=1S/C12H12N2/c1-12(2,3)9-6-7-10(13-4)11(8-9)14-5/h6-8H,1-3H3
InChIKeyPVXXAKBZSOEUSA-UHFFFAOYSA-N
MW184.24 g/mol
LogP4.09
Rot. Bonds

About 4-tert-butyl-1,2-diisocyanobenzene

4-tert-butyl-1,2-diisocyanobenzene (PubChem CID 59436684) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-tert-butyl-1,2-diisocyanobenzene.

Molecular Properties

Compound Name4-tert-butyl-1,2-diisocyanobenzene
PubChem CID59436684
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name4-tert-butyl-1,2-diisocyanobenzene
SMILES[C-]#[N+]c1ccc(C(C)(C)C)cc1[N+]#[C-]
InChIInChI=1S/C12H12N2/c1-12(2,3)9-6-7-10(13-4)11(8-9)14-5/h6-8H,1-3H3
InChIKeyPVXXAKBZSOEUSA-UHFFFAOYSA-N
XLogP4.09
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 54.09
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

N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine
CID 101219497
2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene
CID 122188193
3,4-diisocyanophenol
CID 59946726
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
2-tert-butyl-1-isocyano-4-methoxybenzene
CID 168769400
3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole
CID 140877467
4-tert-butyl-2-isocyanopyridine
CID 58909438
1-tert-butyl-4-fluoro-2-isocyanobenzene
CID 59701587
2-isocyano-1-methoxy-4-(trifluoromethyl)benzene
CID 66524021
1-tert-butyl-4-deuterio-2-isocyanobenzene
CID 176650630
2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene
CID 176760560
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2-diisocyanobenzene?
The IUPAC name of 4-tert-butyl-1,2-diisocyanobenzene (CID 59436684) is 4-tert-butyl-1,2-diisocyanobenzene.
What is the SMILES notation for 4-tert-butyl-1,2-diisocyanobenzene?
The canonical SMILES for 4-tert-butyl-1,2-diisocyanobenzene is [C-]#[N+]c1ccc(C(C)(C)C)cc1[N+]#[C-].
What is the InChIKey of 4-tert-butyl-1,2-diisocyanobenzene?
The InChIKey is PVXXAKBZSOEUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-12(2,3)9-6-7-10(13-4)11(8-9)14-5/h6-8H,1-3H3.
What are the key properties of 4-tert-butyl-1,2-diisocyanobenzene?
4-tert-butyl-1,2-diisocyanobenzene has a molecular weight of 184.24 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2-diisocyanobenzene is sourced from PubChem (CID 59436684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).