methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate

C12H11NO5 — CID 117375270

IUPACmethyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate
SMILESCOC(=O)c1cc(C2(N=C=O)CC2)c(O)cc1O
InChIInChI=1S/C12H11NO5/c1-18-11(17)7-4-8(10(16)5-9(7)15)12(2-3-12)13-6-14/h4-5,15-16H,2-3H2,1H3
InChIKeyHGXTXSQDWUDYIL-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.21
Rot. Bonds3

About methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate

methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate (PubChem CID 117375270) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate
PubChem CID117375270
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namemethyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate
SMILESCOC(=O)c1cc(C2(N=C=O)CC2)c(O)cc1O
InChIInChI=1S/C12H11NO5/c1-18-11(17)7-4-8(10(16)5-9(7)15)12(2-3-12)13-6-14/h4-5,15-16H,2-3H2,1H3
InChIKeyHGXTXSQDWUDYIL-UHFFFAOYSA-N
XLogP1.21
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate?
The IUPAC name of methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate (CID 117375270) is methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate.
What is the SMILES notation for methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate?
The canonical SMILES for methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate is COC(=O)c1cc(C2(N=C=O)CC2)c(O)cc1O.
What is the InChIKey of methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate?
The InChIKey is HGXTXSQDWUDYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-18-11(17)7-4-8(10(16)5-9(7)15)12(2-3-12)13-6-14/h4-5,15-16H,2-3H2,1H3.
What are the key properties of methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate?
methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate has a molecular weight of 249.22 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate is sourced from PubChem (CID 117375270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).