but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene

C13H14N2O4 — CID 22760842

IUPACbut-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene
SMILESCCC=C(O)O.Cc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C9H6N2O2.C4H8O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-2-3-4(5)6/h2-4H,1H3;3,5-6H,2H2,1H3
InChIKeyUUJNGQNPKLKNFQ-UHFFFAOYSA-N
MW262.26 g/mol
LogP3.28
Rot. Bonds3

About but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene

but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene (PubChem CID 22760842) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene.

Molecular Properties

Compound Namebut-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene
PubChem CID22760842
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namebut-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene
SMILESCCC=C(O)O.Cc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C9H6N2O2.C4H8O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-2-3-4(5)6/h2-4H,1H3;3,5-6H,2H2,1H3
InChIKeyUUJNGQNPKLKNFQ-UHFFFAOYSA-N
XLogP3.28
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene?
The IUPAC name of but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene (CID 22760842) is but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene.
What is the SMILES notation for but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene?
The canonical SMILES for but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene is CCC=C(O)O.Cc1ccc(N=C=O)cc1N=C=O.
What is the InChIKey of but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene?
The InChIKey is UUJNGQNPKLKNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C4H8O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-2-3-4(5)6/h2-4H,1H3;3,5-6H,2H2,1H3.
What are the key properties of but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene?
but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene has a molecular weight of 262.26 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene is sourced from PubChem (CID 22760842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).