2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

C50H26N4O16 — CID 6454325

IUPAC2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILESCc1ccc(N=C=O)cc1N=C=O.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C17H6O7.C15H10N2O2.C9H6N2O2.C9H4O5/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-7-2-3-8(10-5-12)4-9(7)11-6-13;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-6H;1-8H,9H2;2-4H,1H3;1-3H,(H,10,11)
InChIKeyOKXNUWNOCBLPBN-UHFFFAOYSA-N
MW938.77 g/mol
LogP7.38
Rot. Bonds9

About 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (PubChem CID 6454325) has the molecular formula C50H26N4O16 and a molecular weight of 938.77 g/mol. Its IUPAC name is 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.

Molecular Properties

Compound Name2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
PubChem CID6454325
Molecular FormulaC50H26N4O16
Molecular Weight938.77 g/mol
Exact Mass938.13
IUPAC Name2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILESCc1ccc(N=C=O)cc1N=C=O.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C17H6O7.C15H10N2O2.C9H6N2O2.C9H4O5/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-7-2-3-8(10-5-12)4-9(7)11-6-13;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-6H;1-8H,9H2;2-4H,1H3;1-3H,(H,10,11)
InChIKeyOKXNUWNOCBLPBN-UHFFFAOYSA-N
XLogP7.38
TPSA302.20 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.77
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The IUPAC name of 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (CID 6454325) is 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.
What is the SMILES notation for 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The canonical SMILES for 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is Cc1ccc(N=C=O)cc1N=C=O.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The InChIKey is OKXNUWNOCBLPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6O7.C15H10N2O2.C9H6N2O2.C9H4O5/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-7-2-3-8(10-5-12)4-9(7)11-6-13;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-6H;1-8H,9H2;2-4H,1H3;1-3H,(H,10,11).
What are the key properties of 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene has a molecular weight of 938.77 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is sourced from PubChem (CID 6454325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).