1-chloro-4-[diisocyanato(phenyl)methyl]benzene

C15H9ClN2O2 — CID 141414118

IUPAC1-chloro-4-[diisocyanato(phenyl)methyl]benzene
SMILESO=C=NC(N=C=O)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H9ClN2O2/c16-14-8-6-13(7-9-14)15(17-10-19,18-11-20)12-4-2-1-3-5-12/h1-9H
InChIKeyGYNIOJZJAAWUAZ-UHFFFAOYSA-N
MW284.70 g/mol
LogP3.21
Rot. Bonds4

About 1-chloro-4-[diisocyanato(phenyl)methyl]benzene

1-chloro-4-[diisocyanato(phenyl)methyl]benzene (PubChem CID 141414118) has the molecular formula C15H9ClN2O2 and a molecular weight of 284.70 g/mol. Its IUPAC name is 1-chloro-4-[diisocyanato(phenyl)methyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[diisocyanato(phenyl)methyl]benzene
PubChem CID141414118
Molecular FormulaC15H9ClN2O2
Molecular Weight284.70 g/mol
Exact Mass284.04
IUPAC Name1-chloro-4-[diisocyanato(phenyl)methyl]benzene
SMILESO=C=NC(N=C=O)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H9ClN2O2/c16-14-8-6-13(7-9-14)15(17-10-19,18-11-20)12-4-2-1-3-5-12/h1-9H
InChIKeyGYNIOJZJAAWUAZ-UHFFFAOYSA-N
XLogP3.21
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 53.21
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

lithium;[diisocyanato(phenyl)methyl]benzene;hydride
CID 173310632
[diisocyanato(phenyl)methyl]benzene;oxolane
CID 88805260
1-chloro-4-(2-isocyanatopropan-2-yl)benzene
CID 13118323
1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene
CID 88683427
1-chloro-4-tritylbenzene
CID 14737307
(bromo-isocyanato-phenylmethyl)benzene
CID 134915009
[diisocyanato(phenyl)methyl]benzene;ethyl carbamate
CID 87839123
1-chloro-4-[dichloro(phenyl)methyl]benzene
CID 11000180
bis(4-chlorophenyl)-phenylmethanamine
CID 134589032
[diisocyanato(phenyl)methyl]benzene;2-prop-1-enoxyethanol
CID 87729354
(1-isocyanato-1,2,2-triphenylethyl)benzene
CID 140972079
3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid
CID 174813249

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[diisocyanato(phenyl)methyl]benzene?
The IUPAC name of 1-chloro-4-[diisocyanato(phenyl)methyl]benzene (CID 141414118) is 1-chloro-4-[diisocyanato(phenyl)methyl]benzene.
What is the SMILES notation for 1-chloro-4-[diisocyanato(phenyl)methyl]benzene?
The canonical SMILES for 1-chloro-4-[diisocyanato(phenyl)methyl]benzene is O=C=NC(N=C=O)(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[diisocyanato(phenyl)methyl]benzene?
The InChIKey is GYNIOJZJAAWUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O2/c16-14-8-6-13(7-9-14)15(17-10-19,18-11-20)12-4-2-1-3-5-12/h1-9H.
What are the key properties of 1-chloro-4-[diisocyanato(phenyl)methyl]benzene?
1-chloro-4-[diisocyanato(phenyl)methyl]benzene has a molecular weight of 284.70 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[diisocyanato(phenyl)methyl]benzene is sourced from PubChem (CID 141414118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).