1,4-diisocyanato-2-(2-methylphenyl)benzene

C15H10N2O2 — CID 163207440

IUPAC1,4-diisocyanato-2-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1cc(N=C=O)ccc1N=C=O
InChIInChI=1S/C15H10N2O2/c1-11-4-2-3-5-13(11)14-8-12(16-9-18)6-7-15(14)17-10-19/h2-8H,1H3
InChIKeyHTIGTPZFBZTRLL-UHFFFAOYSA-N
MW250.26 g/mol
LogP3.60
Rot. Bonds3

About 1,4-diisocyanato-2-(2-methylphenyl)benzene

1,4-diisocyanato-2-(2-methylphenyl)benzene (PubChem CID 163207440) has the molecular formula C15H10N2O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1,4-diisocyanato-2-(2-methylphenyl)benzene.

Molecular Properties

Compound Name1,4-diisocyanato-2-(2-methylphenyl)benzene
PubChem CID163207440
Molecular FormulaC15H10N2O2
Molecular Weight250.26 g/mol
Exact Mass250.07
IUPAC Name1,4-diisocyanato-2-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1cc(N=C=O)ccc1N=C=O
InChIInChI=1S/C15H10N2O2/c1-11-4-2-3-5-13(11)14-8-12(16-9-18)6-7-15(14)17-10-19/h2-8H,1H3
InChIKeyHTIGTPZFBZTRLL-UHFFFAOYSA-N
XLogP3.60
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.60
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

2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
2,4-diisocyanato-1-methylbenzene;hydron
CID 174698071
zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)
CID 162119581
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
(4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene
CID 20549137
2,4-diisocyanato-1-methylbenzene;isocyanic acid
CID 87867376
1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene
CID 141346946
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
1-isocyanato-4-(4-isocyanatophenyl)-2-methylbenzene
CID 89251448
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129
1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene
CID 154013616
4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene
CID 141254603

Frequently Asked Questions

What is the IUPAC name of 1,4-diisocyanato-2-(2-methylphenyl)benzene?
The IUPAC name of 1,4-diisocyanato-2-(2-methylphenyl)benzene (CID 163207440) is 1,4-diisocyanato-2-(2-methylphenyl)benzene.
What is the SMILES notation for 1,4-diisocyanato-2-(2-methylphenyl)benzene?
The canonical SMILES for 1,4-diisocyanato-2-(2-methylphenyl)benzene is Cc1ccccc1-c1cc(N=C=O)ccc1N=C=O.
What is the InChIKey of 1,4-diisocyanato-2-(2-methylphenyl)benzene?
The InChIKey is HTIGTPZFBZTRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2/c1-11-4-2-3-5-13(11)14-8-12(16-9-18)6-7-15(14)17-10-19/h2-8H,1H3.
What are the key properties of 1,4-diisocyanato-2-(2-methylphenyl)benzene?
1,4-diisocyanato-2-(2-methylphenyl)benzene has a molecular weight of 250.26 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diisocyanato-2-(2-methylphenyl)benzene is sourced from PubChem (CID 163207440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).