1,2,3,4,5,6-hexamethylbenzene;isocyanic acid

C14H20N2O2 — CID 87060336

IUPAC1,2,3,4,5,6-hexamethylbenzene;isocyanic acid
SMILESCc1c(C)c(C)c(C)c(C)c1C.N=C=O.N=C=O
InChIInChI=1S/C12H18.2CHNO/c1-7-8(2)10(4)12(6)11(5)9(7)3;2*2-1-3/h1-6H3;2*2H
InChIKeyIIGAAOXXRKTFAM-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.34
Rot. Bonds

About 1,2,3,4,5,6-hexamethylbenzene;isocyanic acid

1,2,3,4,5,6-hexamethylbenzene;isocyanic acid (PubChem CID 87060336) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexamethylbenzene;isocyanic acid.

Molecular Properties

Compound Name1,2,3,4,5,6-hexamethylbenzene;isocyanic acid
PubChem CID87060336
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1,2,3,4,5,6-hexamethylbenzene;isocyanic acid
SMILESCc1c(C)c(C)c(C)c(C)c1C.N=C=O.N=C=O
InChIInChI=1S/C12H18.2CHNO/c1-7-8(2)10(4)12(6)11(5)9(7)3;2*2-1-3/h1-6H3;2*2H
InChIKeyIIGAAOXXRKTFAM-UHFFFAOYSA-N
XLogP3.34
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,2,3,4,5,6-hexamethylbenzene;isocyanic acid?
The IUPAC name of 1,2,3,4,5,6-hexamethylbenzene;isocyanic acid (CID 87060336) is 1,2,3,4,5,6-hexamethylbenzene;isocyanic acid.
What is the SMILES notation for 1,2,3,4,5,6-hexamethylbenzene;isocyanic acid?
The canonical SMILES for 1,2,3,4,5,6-hexamethylbenzene;isocyanic acid is Cc1c(C)c(C)c(C)c(C)c1C.N=C=O.N=C=O.
What is the InChIKey of 1,2,3,4,5,6-hexamethylbenzene;isocyanic acid?
The InChIKey is IIGAAOXXRKTFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.2CHNO/c1-7-8(2)10(4)12(6)11(5)9(7)3;2*2-1-3/h1-6H3;2*2H.
What are the key properties of 1,2,3,4,5,6-hexamethylbenzene;isocyanic acid?
1,2,3,4,5,6-hexamethylbenzene;isocyanic acid has a molecular weight of 248.33 g/mol, XLogP of 3.34, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexamethylbenzene;isocyanic acid is sourced from PubChem (CID 87060336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).