1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene

C16H12N2O2 — CID 19430627

IUPAC1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene
SMILESCc1c(N=C=O)ccc(-c2ccc(N=C=O)cc2)c1C
InChIInChI=1S/C16H12N2O2/c1-11-12(2)16(18-10-20)8-7-15(11)13-3-5-14(6-4-13)17-9-19/h3-8H,1-2H3
InChIKeyLHKDMEDKNWRPKV-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.91
Rot. Bonds3

About 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene

1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene (PubChem CID 19430627) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene
PubChem CID19430627
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene
SMILESCc1c(N=C=O)ccc(-c2ccc(N=C=O)cc2)c1C
InChIInChI=1S/C16H12N2O2/c1-11-12(2)16(18-10-20)8-7-15(11)13-3-5-14(6-4-13)17-9-19/h3-8H,1-2H3
InChIKeyLHKDMEDKNWRPKV-UHFFFAOYSA-N
XLogP3.91
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.91
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-(4-isocyanatophenyl)-2,3-dimethoxybenzene
CID 23506343
1-isocyanato-4-(4-isocyanatophenyl)-2-methylbenzene
CID 89251448
(4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene
CID 20549137
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 87269279
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene
CID 154013616
4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene
CID 141254603
3-fluoro-6-isocyanato-2-methylphenol
CID 169354327
2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine
CID 165345791
1,4-diisocyanato-2-(2-methylphenyl)benzene
CID 163207440

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene?
The IUPAC name of 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene (CID 19430627) is 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene.
What is the SMILES notation for 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene?
The canonical SMILES for 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene is Cc1c(N=C=O)ccc(-c2ccc(N=C=O)cc2)c1C.
What is the InChIKey of 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene?
The InChIKey is LHKDMEDKNWRPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-11-12(2)16(18-10-20)8-7-15(11)13-3-5-14(6-4-13)17-9-19/h3-8H,1-2H3.
What are the key properties of 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene?
1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene has a molecular weight of 264.28 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene is sourced from PubChem (CID 19430627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).