1-tert-butyl-4-deuterio-2-isocyanobenzene

C11H13N — CID 176650630

IUPAC1-tert-butyl-4-deuterio-2-isocyanobenzene
SMILES[2H]c1ccc(C(C)(C)C)c([N+]#[C-])c1
InChIInChI=1S/C11H13N/c1-11(2,3)9-7-5-6-8-10(9)12-4/h5-8H,1-3H3/i6D
InChIKeyFKDNUUPUBOAPAC-RAMDWTOOSA-N
MW160.24 g/mol
LogP3.53
Rot. Bonds

About 1-tert-butyl-4-deuterio-2-isocyanobenzene

1-tert-butyl-4-deuterio-2-isocyanobenzene (PubChem CID 176650630) has the molecular formula C11H13N and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-tert-butyl-4-deuterio-2-isocyanobenzene.

Molecular Properties

Compound Name1-tert-butyl-4-deuterio-2-isocyanobenzene
PubChem CID176650630
Molecular FormulaC11H13N
Molecular Weight160.24 g/mol
Exact Mass160.11
IUPAC Name1-tert-butyl-4-deuterio-2-isocyanobenzene
SMILES[2H]c1ccc(C(C)(C)C)c([N+]#[C-])c1
InChIInChI=1S/C11H13N/c1-11(2,3)9-7-5-6-8-10(9)12-4/h5-8H,1-3H3/i6D
InChIKeyFKDNUUPUBOAPAC-RAMDWTOOSA-N
XLogP3.53
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 53.53
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-tert-butyl-2-chloro-3-isocyanobenzene
CID 166568502
2-tert-butyl-1-isocyano-4-methoxybenzene
CID 168769400
1-tert-butyl-4-fluoro-2-isocyanobenzene
CID 59701587
4-tert-butyl-3-isocyano-N-methylaniline
CID 153497146
4-tert-butyl-1,2-diisocyanobenzene
CID 59436684
2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene
CID 176760560
1-tert-butyl-3,5-dideuteriobenzene
CID 102070326
1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene
CID 153497143
CID 175472927
CID 175472927
2-tert-butyl-4-isocyano-1-methylbenzene
CID 159628061
1,3-ditert-butyl-5-isocyanoazulene
CID 86052658
tris(1,2-ditert-butylbenzene);methanol
CID 175055057

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-deuterio-2-isocyanobenzene?
The IUPAC name of 1-tert-butyl-4-deuterio-2-isocyanobenzene (CID 176650630) is 1-tert-butyl-4-deuterio-2-isocyanobenzene.
What is the SMILES notation for 1-tert-butyl-4-deuterio-2-isocyanobenzene?
The canonical SMILES for 1-tert-butyl-4-deuterio-2-isocyanobenzene is [2H]c1ccc(C(C)(C)C)c([N+]#[C-])c1.
What is the InChIKey of 1-tert-butyl-4-deuterio-2-isocyanobenzene?
The InChIKey is FKDNUUPUBOAPAC-RAMDWTOOSA-N. The full InChI is InChI=1S/C11H13N/c1-11(2,3)9-7-5-6-8-10(9)12-4/h5-8H,1-3H3/i6D.
What are the key properties of 1-tert-butyl-4-deuterio-2-isocyanobenzene?
1-tert-butyl-4-deuterio-2-isocyanobenzene has a molecular weight of 160.24 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-deuterio-2-isocyanobenzene is sourced from PubChem (CID 176650630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).