4-chloro-1-isocyano-2-methylbenzene

C8H6ClN — CID 15445883

IUPAC4-chloro-1-isocyano-2-methylbenzene
SMILES[C-]#[N+]c1ccc(Cl)cc1C
InChIInChI=1S/C8H6ClN/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,1H3
InChIKeyOCUALJWHMLJTFU-UHFFFAOYSA-N
MW151.60 g/mol
LogP3.20
Rot. Bonds

About 4-chloro-1-isocyano-2-methylbenzene

4-chloro-1-isocyano-2-methylbenzene (PubChem CID 15445883) has the molecular formula C8H6ClN and a molecular weight of 151.60 g/mol. Its IUPAC name is 4-chloro-1-isocyano-2-methylbenzene.

Molecular Properties

Compound Name4-chloro-1-isocyano-2-methylbenzene
PubChem CID15445883
Molecular FormulaC8H6ClN
Molecular Weight151.60 g/mol
Exact Mass151.02
IUPAC Name4-chloro-1-isocyano-2-methylbenzene
SMILES[C-]#[N+]c1ccc(Cl)cc1C
InChIInChI=1S/C8H6ClN/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,1H3
InChIKeyOCUALJWHMLJTFU-UHFFFAOYSA-N
XLogP3.20
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.60
LogP ≤ 53.20
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

4-Chloro-2-toluidine
CID 7251
p-Chloro-o-toluidine hydrochloride
CID 18487
Benzenamine, 4-chloro-2-(trifluoromethyl)-
CID 67961
2-Chloro-6-methylaniline
CID 6897
Chlordimeform
CID 22544
Chlordimeform hydrochloride
CID 12336279
2-Amino-5-chlorobenzonitrile
CID 80019
5-Chloro-2-methylphenyl isothiocyanate
CID 29519
4-Chlorophenyl isocyanide
CID 74670
3-Chloro-6-nitrotoluene
CID 79329
4-Chloro-2,6-dimethylaniline
CID 5073362
1-Isocyano-2-methylbenzene
CID 575991

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-isocyano-2-methylbenzene?
The IUPAC name of 4-chloro-1-isocyano-2-methylbenzene (CID 15445883) is 4-chloro-1-isocyano-2-methylbenzene.
What is the SMILES notation for 4-chloro-1-isocyano-2-methylbenzene?
The canonical SMILES for 4-chloro-1-isocyano-2-methylbenzene is [C-]#[N+]c1ccc(Cl)cc1C.
What is the InChIKey of 4-chloro-1-isocyano-2-methylbenzene?
The InChIKey is OCUALJWHMLJTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,1H3.
What are the key properties of 4-chloro-1-isocyano-2-methylbenzene?
4-chloro-1-isocyano-2-methylbenzene has a molecular weight of 151.60 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-isocyano-2-methylbenzene is sourced from PubChem (CID 15445883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).