ethyl 2-chloro-4-isocyanatobenzoate

C10H8ClNO3 — CID 19852548

IUPACethyl 2-chloro-4-isocyanatobenzoate
SMILESCCOC(=O)c1ccc(N=C=O)cc1Cl
InChIInChI=1S/C10H8ClNO3/c1-2-15-10(14)8-4-3-7(12-6-13)5-9(8)11/h3-5H,2H2,1H3
InChIKeyXXAUSZAUSYFTSD-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.48
Rot. Bonds3

About ethyl 2-chloro-4-isocyanatobenzoate

ethyl 2-chloro-4-isocyanatobenzoate (PubChem CID 19852548) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is ethyl 2-chloro-4-isocyanatobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-isocyanatobenzoate
PubChem CID19852548
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Nameethyl 2-chloro-4-isocyanatobenzoate
SMILESCCOC(=O)c1ccc(N=C=O)cc1Cl
InChIInChI=1S/C10H8ClNO3/c1-2-15-10(14)8-4-3-7(12-6-13)5-9(8)11/h3-5H,2H2,1H3
InChIKeyXXAUSZAUSYFTSD-UHFFFAOYSA-N
XLogP2.48
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.48
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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Related Compounds

propan-2-yl 2-chloro-4-isocyanatobenzoate
CID 19852592
ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate
CID 140840681
ethyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530988
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 2-chloro-4-propoxybenzoate
CID 82551799
ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
ethyl 4-isothiocyanato-2-methoxybenzoate
CID 139225249
ethyl 2-chloro-4-(propylamino)benzoate
CID 154119419
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-isocyanatobenzoate?
The IUPAC name of ethyl 2-chloro-4-isocyanatobenzoate (CID 19852548) is ethyl 2-chloro-4-isocyanatobenzoate.
What is the SMILES notation for ethyl 2-chloro-4-isocyanatobenzoate?
The canonical SMILES for ethyl 2-chloro-4-isocyanatobenzoate is CCOC(=O)c1ccc(N=C=O)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-isocyanatobenzoate?
The InChIKey is XXAUSZAUSYFTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-2-15-10(14)8-4-3-7(12-6-13)5-9(8)11/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-chloro-4-isocyanatobenzoate?
ethyl 2-chloro-4-isocyanatobenzoate has a molecular weight of 225.63 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-isocyanatobenzoate is sourced from PubChem (CID 19852548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).