1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene

C9H4Cl2N2O2 — CID 14952481

IUPAC1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene
SMILESO=C=Nc1cc(N=C=O)c(CCl)cc1Cl
InChIInChI=1S/C9H4Cl2N2O2/c10-3-6-1-7(11)9(13-5-15)2-8(6)12-4-14/h1-2H,3H2
InChIKeyYQWDCSDAXGEOFR-UHFFFAOYSA-N
MW243.05 g/mol
LogP3.01
Rot. Bonds3

About 1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene

1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene (PubChem CID 14952481) has the molecular formula C9H4Cl2N2O2 and a molecular weight of 243.05 g/mol. Its IUPAC name is 1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene.

Molecular Properties

Compound Name1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene
PubChem CID14952481
Molecular FormulaC9H4Cl2N2O2
Molecular Weight243.05 g/mol
Exact Mass241.96
IUPAC Name1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene
SMILESO=C=Nc1cc(N=C=O)c(CCl)cc1Cl
InChIInChI=1S/C9H4Cl2N2O2/c10-3-6-1-7(11)9(13-5-15)2-8(6)12-4-14/h1-2H,3H2
InChIKeyYQWDCSDAXGEOFR-UHFFFAOYSA-N
XLogP3.01
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 53.01
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-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene?
The IUPAC name of 1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene (CID 14952481) is 1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene.
What is the SMILES notation for 1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene?
The canonical SMILES for 1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene is O=C=Nc1cc(N=C=O)c(CCl)cc1Cl.
What is the InChIKey of 1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene?
The InChIKey is YQWDCSDAXGEOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2N2O2/c10-3-6-1-7(11)9(13-5-15)2-8(6)12-4-14/h1-2H,3H2.
What are the key properties of 1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene?
1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene has a molecular weight of 243.05 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(chloromethyl)-2,4-diisocyanatobenzene is sourced from PubChem (CID 14952481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).