1-(chloromethyl)-2,4-diisocyanatobenzene

C9H5ClN2O2 — CID 2733320

IUPAC1-(chloromethyl)-2,4-diisocyanatobenzene
SMILESO=C=Nc1ccc(CCl)c(N=C=O)c1
InChIInChI=1S/C9H5ClN2O2/c10-4-7-1-2-8(11-5-13)3-9(7)12-6-14/h1-3H,4H2
InChIKeyLCJLEYPRGLFMGM-UHFFFAOYSA-N
MW208.60 g/mol
LogP2.36
Rot. Bonds3

About 1-(chloromethyl)-2,4-diisocyanatobenzene

1-(chloromethyl)-2,4-diisocyanatobenzene (PubChem CID 2733320) has the molecular formula C9H5ClN2O2 and a molecular weight of 208.60 g/mol. Its IUPAC name is 1-(chloromethyl)-2,4-diisocyanatobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2,4-diisocyanatobenzene
PubChem CID2733320
Molecular FormulaC9H5ClN2O2
Molecular Weight208.60 g/mol
Exact Mass208.00
IUPAC Name1-(chloromethyl)-2,4-diisocyanatobenzene
SMILESO=C=Nc1ccc(CCl)c(N=C=O)c1
InChIInChI=1S/C9H5ClN2O2/c10-4-7-1-2-8(11-5-13)3-9(7)12-6-14/h1-3H,4H2
InChIKeyLCJLEYPRGLFMGM-UHFFFAOYSA-N
XLogP2.36
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2,4-diisocyanatobenzene?
The IUPAC name of 1-(chloromethyl)-2,4-diisocyanatobenzene (CID 2733320) is 1-(chloromethyl)-2,4-diisocyanatobenzene.
What is the SMILES notation for 1-(chloromethyl)-2,4-diisocyanatobenzene?
The canonical SMILES for 1-(chloromethyl)-2,4-diisocyanatobenzene is O=C=Nc1ccc(CCl)c(N=C=O)c1.
What is the InChIKey of 1-(chloromethyl)-2,4-diisocyanatobenzene?
The InChIKey is LCJLEYPRGLFMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2/c10-4-7-1-2-8(11-5-13)3-9(7)12-6-14/h1-3H,4H2.
What are the key properties of 1-(chloromethyl)-2,4-diisocyanatobenzene?
1-(chloromethyl)-2,4-diisocyanatobenzene has a molecular weight of 208.60 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2,4-diisocyanatobenzene is sourced from PubChem (CID 2733320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).