1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid

C18H14N4O4 — CID 87843130

IUPAC1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid
SMILESCc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O.N=C=O.N=C=O
InChIInChI=1S/C16H12N2O2.2CHNO/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14;2*2-1-3/h3-8H,1-2H3;2*2H
InChIKeyQDYRCYJNTBTXBR-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.71
Rot. Bonds3

About 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid

1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid (PubChem CID 87843130) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid.

Molecular Properties

Compound Name1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid
PubChem CID87843130
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid
SMILESCc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O.N=C=O.N=C=O
InChIInChI=1S/C16H12N2O2.2CHNO/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14;2*2-1-3/h3-8H,1-2H3;2*2H
InChIKeyQDYRCYJNTBTXBR-UHFFFAOYSA-N
XLogP3.71
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid?
The IUPAC name of 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid (CID 87843130) is 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid.
What is the SMILES notation for 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid?
The canonical SMILES for 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid is Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O.N=C=O.N=C=O.
What is the InChIKey of 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid?
The InChIKey is QDYRCYJNTBTXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2.2CHNO/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14;2*2-1-3/h3-8H,1-2H3;2*2H.
What are the key properties of 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid?
1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid has a molecular weight of 350.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;isocyanic acid is sourced from PubChem (CID 87843130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).