1,2,5-trichloro-3-(isocyanatomethyl)benzene

C8H4Cl3NO — CID 21478113

IUPAC1,2,5-trichloro-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C8H4Cl3NO/c9-6-1-5(3-12-4-13)8(11)7(10)2-6/h1-2H,3H2
InChIKeyZEDOCBHUIDCJAZ-UHFFFAOYSA-N
MW236.48 g/mol
LogP3.48
Rot. Bonds2

About 1,2,5-trichloro-3-(isocyanatomethyl)benzene

1,2,5-trichloro-3-(isocyanatomethyl)benzene (PubChem CID 21478113) has the molecular formula C8H4Cl3NO and a molecular weight of 236.48 g/mol. Its IUPAC name is 1,2,5-trichloro-3-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1,2,5-trichloro-3-(isocyanatomethyl)benzene
PubChem CID21478113
Molecular FormulaC8H4Cl3NO
Molecular Weight236.48 g/mol
Exact Mass234.94
IUPAC Name1,2,5-trichloro-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C8H4Cl3NO/c9-6-1-5(3-12-4-13)8(11)7(10)2-6/h1-2H,3H2
InChIKeyZEDOCBHUIDCJAZ-UHFFFAOYSA-N
XLogP3.48
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-ethyl-2-(isocyanatomethyl)benzene
CID 117285863
1,2,5-trichloro-3-ethylbenzene
CID 70861390
5-chloro-2-(isocyanatomethyl)phenol
CID 117279668
3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
CID 117114804
1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117387399
2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117392169
4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene
CID 117327615
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
CID 117443198
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trichloro-3-(isocyanatomethyl)benzene?
The IUPAC name of 1,2,5-trichloro-3-(isocyanatomethyl)benzene (CID 21478113) is 1,2,5-trichloro-3-(isocyanatomethyl)benzene.
What is the SMILES notation for 1,2,5-trichloro-3-(isocyanatomethyl)benzene?
The canonical SMILES for 1,2,5-trichloro-3-(isocyanatomethyl)benzene is O=C=NCc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1,2,5-trichloro-3-(isocyanatomethyl)benzene?
The InChIKey is ZEDOCBHUIDCJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3NO/c9-6-1-5(3-12-4-13)8(11)7(10)2-6/h1-2H,3H2.
What are the key properties of 1,2,5-trichloro-3-(isocyanatomethyl)benzene?
1,2,5-trichloro-3-(isocyanatomethyl)benzene has a molecular weight of 236.48 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trichloro-3-(isocyanatomethyl)benzene is sourced from PubChem (CID 21478113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).