1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene

C24H9ClN8O10 — CID 161140943

IUPAC1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene
SMILESO=C=Nc1ccc(Cl)c(N=C=O)c1.O=C=Nc1ccc(N=C=O)c([N+](=O)[O-])c1.O=C=Nc1ccc([N+](=O)[O-])c(N=C=O)c1
InChIInChI=1S/C8H3ClN2O2.2C8H3N3O4/c9-7-2-1-6(10-4-12)3-8(7)11-5-13;12-4-9-6-1-2-8(11(14)15)7(3-6)10-5-13;12-4-9-6-1-2-7(10-5-13)8(3-6)11(14)15/h1-3H;2*1-3H
InChIKeyUNKYDZABGXPVGB-UHFFFAOYSA-N
MW604.84 g/mol
LogP5.33
Rot. Bonds8

About 1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene

1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene (PubChem CID 161140943) has the molecular formula C24H9ClN8O10 and a molecular weight of 604.84 g/mol. Its IUPAC name is 1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene
PubChem CID161140943
Molecular FormulaC24H9ClN8O10
Molecular Weight604.84 g/mol
Exact Mass604.01
IUPAC Name1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene
SMILESO=C=Nc1ccc(Cl)c(N=C=O)c1.O=C=Nc1ccc(N=C=O)c([N+](=O)[O-])c1.O=C=Nc1ccc([N+](=O)[O-])c(N=C=O)c1
InChIInChI=1S/C8H3ClN2O2.2C8H3N3O4/c9-7-2-1-6(10-4-12)3-8(7)11-5-13;12-4-9-6-1-2-8(11(14)15)7(3-6)10-5-13;12-4-9-6-1-2-7(10-5-13)8(3-6)11(14)15/h1-3H;2*1-3H
InChIKeyUNKYDZABGXPVGB-UHFFFAOYSA-N
XLogP5.33
TPSA262.86 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene?
The IUPAC name of 1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene (CID 161140943) is 1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene.
What is the SMILES notation for 1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene?
The canonical SMILES for 1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene is O=C=Nc1ccc(Cl)c(N=C=O)c1.O=C=Nc1ccc(N=C=O)c([N+](=O)[O-])c1.O=C=Nc1ccc([N+](=O)[O-])c(N=C=O)c1.
What is the InChIKey of 1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene?
The InChIKey is UNKYDZABGXPVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2O2.2C8H3N3O4/c9-7-2-1-6(10-4-12)3-8(7)11-5-13;12-4-9-6-1-2-8(11(14)15)7(3-6)10-5-13;12-4-9-6-1-2-7(10-5-13)8(3-6)11(14)15/h1-3H;2*1-3H.
What are the key properties of 1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene?
1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene has a molecular weight of 604.84 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene is sourced from PubChem (CID 161140943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).