2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene

C15H12ClNO2 — CID 169355091

IUPAC2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene
SMILESCc1ccc(C)c(Oc2ccc(N=C=O)cc2Cl)c1
InChIInChI=1S/C15H12ClNO2/c1-10-3-4-11(2)15(7-10)19-14-6-5-12(17-9-18)8-13(14)16/h3-8H,1-2H3
InChIKeyDCWFHNMUTVUWHP-UHFFFAOYSA-N
MW273.72 g/mol
LogP4.72
Rot. Bonds3

About 2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene

2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene (PubChem CID 169355091) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene.

Molecular Properties

Compound Name2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene
PubChem CID169355091
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene
SMILESCc1ccc(C)c(Oc2ccc(N=C=O)cc2Cl)c1
InChIInChI=1S/C15H12ClNO2/c1-10-3-4-11(2)15(7-10)19-14-6-5-12(17-9-18)8-13(14)16/h3-8H,1-2H3
InChIKeyDCWFHNMUTVUWHP-UHFFFAOYSA-N
XLogP4.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene
CID 163961993
2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene
CID 21483257
1-chloro-4-isocyanato-2-methylbenzene
CID 11400996
3-chloro-4-(2,5-dimethylphenoxy)benzenesulfonamide
CID 61373514
(1R)-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]ethanol
CID 78941592
2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene
CID 169355278
2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene
CID 158816066
1-[3-(2-chloro-4-methylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407266
1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]pyrrolidine
CID 168515010
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
3-(2,5-dimethylphenoxy)-4-methylbenzaldehyde
CID 105405428
2-chloro-4-(2-chloro-4-methylphenoxy)-5-methylaniline
CID 115555326

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene?
The IUPAC name of 2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene (CID 169355091) is 2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene.
What is the SMILES notation for 2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene?
The canonical SMILES for 2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene is Cc1ccc(C)c(Oc2ccc(N=C=O)cc2Cl)c1.
What is the InChIKey of 2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene?
The InChIKey is DCWFHNMUTVUWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c1-10-3-4-11(2)15(7-10)19-14-6-5-12(17-9-18)8-13(14)16/h3-8H,1-2H3.
What are the key properties of 2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene?
2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene has a molecular weight of 273.72 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene is sourced from PubChem (CID 169355091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).