3-chloro-1,2-diisocyanato-4-phenylbenzene

C14H7ClN2O2 — CID 140997642

IUPAC3-chloro-1,2-diisocyanato-4-phenylbenzene
SMILESO=C=Nc1ccc(-c2ccccc2)c(Cl)c1N=C=O
InChIInChI=1S/C14H7ClN2O2/c15-13-11(10-4-2-1-3-5-10)6-7-12(16-8-18)14(13)17-9-19/h1-7H
InChIKeyMGWMDRHWAHZGOQ-UHFFFAOYSA-N
MW270.68 g/mol
LogP3.94
Rot. Bonds3

About 3-chloro-1,2-diisocyanato-4-phenylbenzene

3-chloro-1,2-diisocyanato-4-phenylbenzene (PubChem CID 140997642) has the molecular formula C14H7ClN2O2 and a molecular weight of 270.68 g/mol. Its IUPAC name is 3-chloro-1,2-diisocyanato-4-phenylbenzene.

Molecular Properties

Compound Name3-chloro-1,2-diisocyanato-4-phenylbenzene
PubChem CID140997642
Molecular FormulaC14H7ClN2O2
Molecular Weight270.68 g/mol
Exact Mass270.02
IUPAC Name3-chloro-1,2-diisocyanato-4-phenylbenzene
SMILESO=C=Nc1ccc(-c2ccccc2)c(Cl)c1N=C=O
InChIInChI=1S/C14H7ClN2O2/c15-13-11(10-4-2-1-3-5-10)6-7-12(16-8-18)14(13)17-9-19/h1-7H
InChIKeyMGWMDRHWAHZGOQ-UHFFFAOYSA-N
XLogP3.94
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanato-4-phenylnaphthalene
CID 19844171
1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate
CID 22152539
3,4-diisocyanato-6-phenylbenzene-1,2-diamine
CID 141306256
2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol
CID 163852513
1-isocyanato-2,3-diphenylbenzene
CID 154092434
2,4-diisocyanato-1,3,5-triphenylbenzene
CID 175351835
3-isocyanato-1,2-dimethyl-4-phenylbenzene
CID 141258804
2-isocyanato-1-methyl-3,4-diphenylbenzene
CID 177311009
benzene;1,2-diisocyanatobenzene
CID 159551146
2-isocyanato-1-methyl-3-phenylbenzene
CID 141171995
3-chloro-1-iodo-2,4-diisocyanatobenzene
CID 141439771
4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene
CID 141254603

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,2-diisocyanato-4-phenylbenzene?
The IUPAC name of 3-chloro-1,2-diisocyanato-4-phenylbenzene (CID 140997642) is 3-chloro-1,2-diisocyanato-4-phenylbenzene.
What is the SMILES notation for 3-chloro-1,2-diisocyanato-4-phenylbenzene?
The canonical SMILES for 3-chloro-1,2-diisocyanato-4-phenylbenzene is O=C=Nc1ccc(-c2ccccc2)c(Cl)c1N=C=O.
What is the InChIKey of 3-chloro-1,2-diisocyanato-4-phenylbenzene?
The InChIKey is MGWMDRHWAHZGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2O2/c15-13-11(10-4-2-1-3-5-10)6-7-12(16-8-18)14(13)17-9-19/h1-7H.
What are the key properties of 3-chloro-1,2-diisocyanato-4-phenylbenzene?
3-chloro-1,2-diisocyanato-4-phenylbenzene has a molecular weight of 270.68 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2-diisocyanato-4-phenylbenzene is sourced from PubChem (CID 140997642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).