1-tert-butyl-2-chloro-3-isocyanobenzene

C11H12ClN — CID 166568502

IUPAC1-tert-butyl-2-chloro-3-isocyanobenzene
SMILES[C-]#[N+]c1cccc(C(C)(C)C)c1Cl
InChIInChI=1S/C11H12ClN/c1-11(2,3)8-6-5-7-9(13-4)10(8)12/h5-7H,1-3H3
InChIKeyKTWWGPYRABTRLL-UHFFFAOYSA-N
MW193.68 g/mol
LogP4.19
Rot. Bonds

About 1-tert-butyl-2-chloro-3-isocyanobenzene

1-tert-butyl-2-chloro-3-isocyanobenzene (PubChem CID 166568502) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is 1-tert-butyl-2-chloro-3-isocyanobenzene.

Molecular Properties

Compound Name1-tert-butyl-2-chloro-3-isocyanobenzene
PubChem CID166568502
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name1-tert-butyl-2-chloro-3-isocyanobenzene
SMILES[C-]#[N+]c1cccc(C(C)(C)C)c1Cl
InChIInChI=1S/C11H12ClN/c1-11(2,3)8-6-5-7-9(13-4)10(8)12/h5-7H,1-3H3
InChIKeyKTWWGPYRABTRLL-UHFFFAOYSA-N
XLogP4.19
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 54.19
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-(trifluoromethyl)benzene
CID 58837040
1-tert-butyl-4-deuterio-2-isocyanobenzene
CID 176650630
1-chloro-2-fluoro-3-isocyanobenzene
CID 2769522
(3-tert-butyl-2-chlorophenoxy)-trimethylsilane
CID 167723087
1-tert-butyl-4-fluoro-2-isocyanobenzene
CID 59701587
4-tert-butyl-2,3-dichlorobenzenethiol
CID 23530910
2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene
CID 176760560
1-(2-tert-butylphenyl)-2,3-dichlorobenzene
CID 67807125
4-tert-butyl-3-isocyano-N-methylaniline
CID 153497146
CID 175472927
CID 175472927
1,3-ditert-butyl-5-isocyanoazulene
CID 86052658
N-(2-tert-butylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108954677

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chloro-3-isocyanobenzene?
The IUPAC name of 1-tert-butyl-2-chloro-3-isocyanobenzene (CID 166568502) is 1-tert-butyl-2-chloro-3-isocyanobenzene.
What is the SMILES notation for 1-tert-butyl-2-chloro-3-isocyanobenzene?
The canonical SMILES for 1-tert-butyl-2-chloro-3-isocyanobenzene is [C-]#[N+]c1cccc(C(C)(C)C)c1Cl.
What is the InChIKey of 1-tert-butyl-2-chloro-3-isocyanobenzene?
The InChIKey is KTWWGPYRABTRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN/c1-11(2,3)8-6-5-7-9(13-4)10(8)12/h5-7H,1-3H3.
What are the key properties of 1-tert-butyl-2-chloro-3-isocyanobenzene?
1-tert-butyl-2-chloro-3-isocyanobenzene has a molecular weight of 193.68 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-chloro-3-isocyanobenzene is sourced from PubChem (CID 166568502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).