2,4-diisocyanato-1-methylbenzene;methylideneurea

C11H10N4O3 — CID 160514739

IUPAC2,4-diisocyanato-1-methylbenzene;methylideneurea
SMILESC=NC(N)=O.Cc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C9H6N2O2.C2H4N2O/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-4-2(3)5/h2-4H,1H3;1H2,(H2,3,5)
InChIKeyQTMRQGDPYZBWTO-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.70
Rot. Bonds2

About 2,4-diisocyanato-1-methylbenzene;methylideneurea

2,4-diisocyanato-1-methylbenzene;methylideneurea (PubChem CID 160514739) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2,4-diisocyanato-1-methylbenzene;methylideneurea.

Molecular Properties

Compound Name2,4-diisocyanato-1-methylbenzene;methylideneurea
PubChem CID160514739
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name2,4-diisocyanato-1-methylbenzene;methylideneurea
SMILESC=NC(N)=O.Cc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C9H6N2O2.C2H4N2O/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-4-2(3)5/h2-4H,1H3;1H2,(H2,3,5)
InChIKeyQTMRQGDPYZBWTO-UHFFFAOYSA-N
XLogP1.70
TPSA114.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;hydron
CID 174698071
zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)
CID 162119581
carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene
CID 175300596
2,4-diisocyanato-1-methylbenzene;isocyanic acid
CID 87867376
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol
CID 161059816
2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene
CID 88619906
2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol
CID 86733594
2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate
CID 87603681
1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene
CID 18769692
but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene
CID 22760842
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129

Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanato-1-methylbenzene;methylideneurea?
The IUPAC name of 2,4-diisocyanato-1-methylbenzene;methylideneurea (CID 160514739) is 2,4-diisocyanato-1-methylbenzene;methylideneurea.
What is the SMILES notation for 2,4-diisocyanato-1-methylbenzene;methylideneurea?
The canonical SMILES for 2,4-diisocyanato-1-methylbenzene;methylideneurea is C=NC(N)=O.Cc1ccc(N=C=O)cc1N=C=O.
What is the InChIKey of 2,4-diisocyanato-1-methylbenzene;methylideneurea?
The InChIKey is QTMRQGDPYZBWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C2H4N2O/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-4-2(3)5/h2-4H,1H3;1H2,(H2,3,5).
What are the key properties of 2,4-diisocyanato-1-methylbenzene;methylideneurea?
2,4-diisocyanato-1-methylbenzene;methylideneurea has a molecular weight of 246.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-methylbenzene;methylideneurea is sourced from PubChem (CID 160514739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).