1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten

C9H8NOW- — CID 59957625

IUPAC1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten
SMILESCc1[c-]cc(N=C=O)c(C)c1.[W]
InChIInChI=1S/C9H8NO.W/c1-7-3-4-9(10-6-11)8(2)5-7;/h4-5H,1-2H3;/q-1;
InChIKeyBEORJVMPIGXPAE-UHFFFAOYSA-N
MW330.01 g/mol
LogP2.07
Rot. Bonds1

About 1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten

1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten (PubChem CID 59957625) has the molecular formula C9H8NOW- and a molecular weight of 330.01 g/mol. Its IUPAC name is 1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten.

Molecular Properties

Compound Name1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten
PubChem CID59957625
Molecular FormulaC9H8NOW-
Molecular Weight330.01 g/mol
Exact Mass330.01
IUPAC Name1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten
SMILESCc1[c-]cc(N=C=O)c(C)c1.[W]
InChIInChI=1S/C9H8NO.W/c1-7-3-4-9(10-6-11)8(2)5-7;/h4-5H,1-2H3;/q-1;
InChIKeyBEORJVMPIGXPAE-UHFFFAOYSA-N
XLogP2.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.01
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten?
The IUPAC name of 1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten (CID 59957625) is 1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten.
What is the SMILES notation for 1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten?
The canonical SMILES for 1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten is Cc1[c-]cc(N=C=O)c(C)c1.[W].
What is the InChIKey of 1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten?
The InChIKey is BEORJVMPIGXPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8NO.W/c1-7-3-4-9(10-6-11)8(2)5-7;/h4-5H,1-2H3;/q-1;.
What are the key properties of 1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten?
1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten has a molecular weight of 330.01 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2,4-dimethylbenzene-5-ide;tungsten is sourced from PubChem (CID 59957625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).