methyl 4-(isocyanomethyl)benzoate

C10H9NO2 — CID 2769493

IUPACmethyl 4-(isocyanomethyl)benzoate
SMILES[C-]#[N+]Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C10H9NO2/c1-11-7-8-3-5-9(6-4-8)10(12)13-2/h3-6H,7H2,2H3
InChIKeyGCCMQCWPEPEXFB-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.89
Rot. Bonds2

About methyl 4-(isocyanomethyl)benzoate

methyl 4-(isocyanomethyl)benzoate (PubChem CID 2769493) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is methyl 4-(isocyanomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(isocyanomethyl)benzoate
PubChem CID2769493
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namemethyl 4-(isocyanomethyl)benzoate
SMILES[C-]#[N+]Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C10H9NO2/c1-11-7-8-3-5-9(6-4-8)10(12)13-2/h3-6H,7H2,2H3
InChIKeyGCCMQCWPEPEXFB-UHFFFAOYSA-N
XLogP1.89
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(isocyanomethyl)benzoate?
The IUPAC name of methyl 4-(isocyanomethyl)benzoate (CID 2769493) is methyl 4-(isocyanomethyl)benzoate.
What is the SMILES notation for methyl 4-(isocyanomethyl)benzoate?
The canonical SMILES for methyl 4-(isocyanomethyl)benzoate is [C-]#[N+]Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(isocyanomethyl)benzoate?
The InChIKey is GCCMQCWPEPEXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-11-7-8-3-5-9(6-4-8)10(12)13-2/h3-6H,7H2,2H3.
What are the key properties of methyl 4-(isocyanomethyl)benzoate?
methyl 4-(isocyanomethyl)benzoate has a molecular weight of 175.19 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(isocyanomethyl)benzoate is sourced from PubChem (CID 2769493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).