2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate

C16H20N2O7 — CID 87603681

IUPAC2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO.Cc1ccc(N=C=O)cc1N=C=O.OCCO
InChIInChI=1S/C9H6N2O2.C5H8O3.C2H6O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-2-5(7)8-4-3-6;3-1-2-4/h2-4H,1H3;2,6H,1,3-4H2;3-4H,1-2H2
InChIKeyNRYAXDVLKHLDQQ-UHFFFAOYSA-N
MW352.34 g/mol
LogP0.61
Rot. Bonds6

About 2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate

2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate (PubChem CID 87603681) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is 2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate.

Molecular Properties

Compound Name2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate
PubChem CID87603681
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO.Cc1ccc(N=C=O)cc1N=C=O.OCCO
InChIInChI=1S/C9H6N2O2.C5H8O3.C2H6O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-2-5(7)8-4-3-6;3-1-2-4/h2-4H,1H3;2,6H,1,3-4H2;3-4H,1-2H2
InChIKeyNRYAXDVLKHLDQQ-UHFFFAOYSA-N
XLogP0.61
TPSA145.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene
CID 170852790
2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol
CID 161059816
2,4-diisocyanato-1-methylbenzene;methylideneurea
CID 160514739
2,4-diisocyanato-1-methylbenzene;hydron
CID 174698071
2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene
CID 88619906
zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)
CID 162119581
2,4-diisocyanato-1-methylbenzene;isocyanic acid
CID 87867376
but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene
CID 22760842
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene
CID 18769692
2-hydroxyethyl prop-2-enoate;isocyanic acid
CID 88778139
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225

Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate?
The IUPAC name of 2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate (CID 87603681) is 2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate.
What is the SMILES notation for 2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate?
The canonical SMILES for 2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate is C=CC(=O)OCCO.Cc1ccc(N=C=O)cc1N=C=O.OCCO.
What is the InChIKey of 2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate?
The InChIKey is NRYAXDVLKHLDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C5H8O3.C2H6O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-2-5(7)8-4-3-6;3-1-2-4/h2-4H,1H3;2,6H,1,3-4H2;3-4H,1-2H2.
What are the key properties of 2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate?
2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate has a molecular weight of 352.34 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate is sourced from PubChem (CID 87603681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).