methyl 4-(isocyanatomethyl)benzoate

C10H9NO3 — CID 19066037

IUPACmethyl 4-(isocyanatomethyl)benzoate
SMILESCOC(=O)c1ccc(CN=C=O)cc1
InChIInChI=1S/C10H9NO3/c1-14-10(13)9-4-2-8(3-5-9)6-11-7-12/h2-5H,6H2,1H3
InChIKeyLZZCJAKMNAEAGY-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.31
Rot. Bonds3

About methyl 4-(isocyanatomethyl)benzoate

methyl 4-(isocyanatomethyl)benzoate (PubChem CID 19066037) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl 4-(isocyanatomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(isocyanatomethyl)benzoate
PubChem CID19066037
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Namemethyl 4-(isocyanatomethyl)benzoate
SMILESCOC(=O)c1ccc(CN=C=O)cc1
InChIInChI=1S/C10H9NO3/c1-14-10(13)9-4-2-8(3-5-9)6-11-7-12/h2-5H,6H2,1H3
InChIKeyLZZCJAKMNAEAGY-UHFFFAOYSA-N
XLogP1.31
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.31
H-Bond Donors ≤ 50
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 methyl 4-(isocyanatomethyl)benzoate?
The IUPAC name of methyl 4-(isocyanatomethyl)benzoate (CID 19066037) is methyl 4-(isocyanatomethyl)benzoate.
What is the SMILES notation for methyl 4-(isocyanatomethyl)benzoate?
The canonical SMILES for methyl 4-(isocyanatomethyl)benzoate is COC(=O)c1ccc(CN=C=O)cc1.
What is the InChIKey of methyl 4-(isocyanatomethyl)benzoate?
The InChIKey is LZZCJAKMNAEAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-14-10(13)9-4-2-8(3-5-9)6-11-7-12/h2-5H,6H2,1H3.
What are the key properties of methyl 4-(isocyanatomethyl)benzoate?
methyl 4-(isocyanatomethyl)benzoate has a molecular weight of 191.19 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(isocyanatomethyl)benzoate is sourced from PubChem (CID 19066037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).