methyl 3-isocyanato-5-(methylcarbamoyl)benzoate

C11H10N2O4 — CID 54074344

IUPACmethyl 3-isocyanato-5-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1cc(N=C=O)cc(C(=O)OC)c1
InChIInChI=1S/C11H10N2O4/c1-12-10(15)7-3-8(11(16)17-2)5-9(4-7)13-6-14/h3-5H,1-2H3,(H,12,15)
InChIKeyMIQHIOZMDTXFPG-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.80
Rot. Bonds3

About methyl 3-isocyanato-5-(methylcarbamoyl)benzoate

methyl 3-isocyanato-5-(methylcarbamoyl)benzoate (PubChem CID 54074344) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is methyl 3-isocyanato-5-(methylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-isocyanato-5-(methylcarbamoyl)benzoate
PubChem CID54074344
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Namemethyl 3-isocyanato-5-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1cc(N=C=O)cc(C(=O)OC)c1
InChIInChI=1S/C11H10N2O4/c1-12-10(15)7-3-8(11(16)17-2)5-9(4-7)13-6-14/h3-5H,1-2H3,(H,12,15)
InChIKeyMIQHIOZMDTXFPG-UHFFFAOYSA-N
XLogP0.80
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 3-isocyanatobenzoate
CID 2733366
1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide
CID 22943140
methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate
CID 54224543
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
methyl 4-tert-butyl-3,5-diisocyanatobenzoate
CID 163706927
5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 169354728
1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide
CID 169352877
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
methyl 4-bromo-3-isocyanatobenzoate
CID 169352096
2-fluoro-5-isocyanato-N-methylbenzamide
CID 169352917
3,5-diacetyl-N-methylbenzamide;ethane
CID 142854666
N,4-dimethylbenzamide;ethane;methyl 4-methylbenzoate
CID 143418770

Frequently Asked Questions

What is the IUPAC name of methyl 3-isocyanato-5-(methylcarbamoyl)benzoate?
The IUPAC name of methyl 3-isocyanato-5-(methylcarbamoyl)benzoate (CID 54074344) is methyl 3-isocyanato-5-(methylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-isocyanato-5-(methylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-isocyanato-5-(methylcarbamoyl)benzoate is CNC(=O)c1cc(N=C=O)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-isocyanato-5-(methylcarbamoyl)benzoate?
The InChIKey is MIQHIOZMDTXFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-12-10(15)7-3-8(11(16)17-2)5-9(4-7)13-6-14/h3-5H,1-2H3,(H,12,15).
What are the key properties of methyl 3-isocyanato-5-(methylcarbamoyl)benzoate?
methyl 3-isocyanato-5-(methylcarbamoyl)benzoate has a molecular weight of 234.21 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-isocyanato-5-(methylcarbamoyl)benzoate is sourced from PubChem (CID 54074344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).