ethyl 3-iodo-4-isocyanatobenzoate

C10H8INO3 — CID 169352327

IUPACethyl 3-iodo-4-isocyanatobenzoate
SMILESCCOC(=O)c1ccc(N=C=O)c(I)c1
InChIInChI=1S/C10H8INO3/c1-2-15-10(14)7-3-4-9(12-6-13)8(11)5-7/h3-5H,2H2,1H3
InChIKeyOEAHULGUZXYCJY-UHFFFAOYSA-N
MW317.08 g/mol
LogP2.44
Rot. Bonds3

About ethyl 3-iodo-4-isocyanatobenzoate

ethyl 3-iodo-4-isocyanatobenzoate (PubChem CID 169352327) has the molecular formula C10H8INO3 and a molecular weight of 317.08 g/mol. Its IUPAC name is ethyl 3-iodo-4-isocyanatobenzoate.

Molecular Properties

Compound Nameethyl 3-iodo-4-isocyanatobenzoate
PubChem CID169352327
Molecular FormulaC10H8INO3
Molecular Weight317.08 g/mol
Exact Mass316.95
IUPAC Nameethyl 3-iodo-4-isocyanatobenzoate
SMILESCCOC(=O)c1ccc(N=C=O)c(I)c1
InChIInChI=1S/C10H8INO3/c1-2-15-10(14)7-3-4-9(12-6-13)8(11)5-7/h3-5H,2H2,1H3
InChIKeyOEAHULGUZXYCJY-UHFFFAOYSA-N
XLogP2.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.08
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-3-iodobenzoate
CID 11220038
ethyl 3-hydrazinyl-4-iodobenzoate
CID 131192878
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-aminobenzoate
CID 2337
ethyl 4-azido-3-methylbenzoate
CID 122215980
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
ethyl 3-cyano-4,5-diiodobenzoate
CID 134643667
ethyl 3-iodo-5-methylbenzoate
CID 79018034
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-4-isocyanatobenzoate?
The IUPAC name of ethyl 3-iodo-4-isocyanatobenzoate (CID 169352327) is ethyl 3-iodo-4-isocyanatobenzoate.
What is the SMILES notation for ethyl 3-iodo-4-isocyanatobenzoate?
The canonical SMILES for ethyl 3-iodo-4-isocyanatobenzoate is CCOC(=O)c1ccc(N=C=O)c(I)c1.
What is the InChIKey of ethyl 3-iodo-4-isocyanatobenzoate?
The InChIKey is OEAHULGUZXYCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO3/c1-2-15-10(14)7-3-4-9(12-6-13)8(11)5-7/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-iodo-4-isocyanatobenzoate?
ethyl 3-iodo-4-isocyanatobenzoate has a molecular weight of 317.08 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-4-isocyanatobenzoate is sourced from PubChem (CID 169352327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).