1-isocyano-2,4,5-trimethylbenzene

C10H11N — CID 161386679

IUPAC1-isocyano-2,4,5-trimethylbenzene
SMILES[C-]#[N+]c1cc(C)c(C)cc1C
InChIInChI=1S/C10H11N/c1-7-5-9(3)10(11-4)6-8(7)2/h5-6H,1-3H3
InChIKeyHHNBBJJPFMEZEC-UHFFFAOYSA-N
MW145.20 g/mol
LogP3.16
Rot. Bonds

About 1-isocyano-2,4,5-trimethylbenzene

1-isocyano-2,4,5-trimethylbenzene (PubChem CID 161386679) has the molecular formula C10H11N and a molecular weight of 145.20 g/mol. Its IUPAC name is 1-isocyano-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-isocyano-2,4,5-trimethylbenzene
PubChem CID161386679
Molecular FormulaC10H11N
Molecular Weight145.20 g/mol
Exact Mass145.09
IUPAC Name1-isocyano-2,4,5-trimethylbenzene
SMILES[C-]#[N+]c1cc(C)c(C)cc1C
InChIInChI=1S/C10H11N/c1-7-5-9(3)10(11-4)6-8(7)2/h5-6H,1-3H3
InChIKeyHHNBBJJPFMEZEC-UHFFFAOYSA-N
XLogP3.16
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 53.16
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

3,4-Dimethylaniline
CID 7248
2,4,5-Trimethylaniline
CID 8717
2,3-Dimethylaniline
CID 6893
3-Methyl-2-naphthalenamine
CID 21168
Benzenamine, 2,4,5-trimethyl-, hydrochloride (1:1)
CID 5284470
Benzenediamine, ar,ar-diethyl-ar-methyl-
CID 18695160
2,4-Diethyl-5-methyl-1,3-benzenediamine
CID 22419268
3,2'-Dimethyl-4-aminobiphenyl
CID 25948
4-(4-Amino-2,5-dimethylbenzyl)-2,5-dimethylaniline
CID 220590
1,2,4-Trimethyl-5-nitrobenzene
CID 69130
2,3-Dimethylphenylisothiocyanate
CID 137068
2-Amino-4,6-dimethylisophthalonitrile
CID 598747

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2,4,5-trimethylbenzene?
The IUPAC name of 1-isocyano-2,4,5-trimethylbenzene (CID 161386679) is 1-isocyano-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-isocyano-2,4,5-trimethylbenzene?
The canonical SMILES for 1-isocyano-2,4,5-trimethylbenzene is [C-]#[N+]c1cc(C)c(C)cc1C.
What is the InChIKey of 1-isocyano-2,4,5-trimethylbenzene?
The InChIKey is HHNBBJJPFMEZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N/c1-7-5-9(3)10(11-4)6-8(7)2/h5-6H,1-3H3.
What are the key properties of 1-isocyano-2,4,5-trimethylbenzene?
1-isocyano-2,4,5-trimethylbenzene has a molecular weight of 145.20 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2,4,5-trimethylbenzene is sourced from PubChem (CID 161386679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).