2,4-bis(chloromethyl)-1-isocyanatobenzene

C9H7Cl2NO — CID 57206298

IUPAC2,4-bis(chloromethyl)-1-isocyanatobenzene
SMILESO=C=Nc1ccc(CCl)cc1CCl
InChIInChI=1S/C9H7Cl2NO/c10-4-7-1-2-9(12-6-13)8(3-7)5-11/h1-3H,4-5H2
InChIKeyQOJPICUXNOSWCU-UHFFFAOYSA-N
MW216.07 g/mol
LogP3.13
Rot. Bonds3

About 2,4-bis(chloromethyl)-1-isocyanatobenzene

2,4-bis(chloromethyl)-1-isocyanatobenzene (PubChem CID 57206298) has the molecular formula C9H7Cl2NO and a molecular weight of 216.07 g/mol. Its IUPAC name is 2,4-bis(chloromethyl)-1-isocyanatobenzene.

Molecular Properties

Compound Name2,4-bis(chloromethyl)-1-isocyanatobenzene
PubChem CID57206298
Molecular FormulaC9H7Cl2NO
Molecular Weight216.07 g/mol
Exact Mass214.99
IUPAC Name2,4-bis(chloromethyl)-1-isocyanatobenzene
SMILESO=C=Nc1ccc(CCl)cc1CCl
InChIInChI=1S/C9H7Cl2NO/c10-4-7-1-2-9(12-6-13)8(3-7)5-11/h1-3H,4-5H2
InChIKeyQOJPICUXNOSWCU-UHFFFAOYSA-N
XLogP3.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.07
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene
CID 14952481
1-(chloromethyl)-4-fluoro-2-isocyanatobenzene
CID 3017728
2,4-bis(chloromethyl)-1-fluorobenzene
CID 165357761
2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene
CID 21225490
1-ethyl-2-isocyanatobenzene
CID 583486
2-(3-fluoro-4-isocyanatophenyl)acetonitrile
CID 169354090
[4-(chloromethyl)-2-(hydroxymethyl)phenyl]methanol
CID 58348907
1,4-bis(chloromethyl)-2-iodobenzene
CID 134821742
1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene
CID 130387877
2,4-dichloro-1,3-difluoro-5-isocyanatobenzene
CID 169352506
2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene
CID 88681911
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(chloromethyl)-1-isocyanatobenzene?
The IUPAC name of 2,4-bis(chloromethyl)-1-isocyanatobenzene (CID 57206298) is 2,4-bis(chloromethyl)-1-isocyanatobenzene.
What is the SMILES notation for 2,4-bis(chloromethyl)-1-isocyanatobenzene?
The canonical SMILES for 2,4-bis(chloromethyl)-1-isocyanatobenzene is O=C=Nc1ccc(CCl)cc1CCl.
What is the InChIKey of 2,4-bis(chloromethyl)-1-isocyanatobenzene?
The InChIKey is QOJPICUXNOSWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO/c10-4-7-1-2-9(12-6-13)8(3-7)5-11/h1-3H,4-5H2.
What are the key properties of 2,4-bis(chloromethyl)-1-isocyanatobenzene?
2,4-bis(chloromethyl)-1-isocyanatobenzene has a molecular weight of 216.07 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(chloromethyl)-1-isocyanatobenzene is sourced from PubChem (CID 57206298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).