ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate

C11H10ClNO3 — CID 131291047

IUPACethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate
SMILESCCOC(=O)c1cccc2oc(CCl)nc12
InChIInChI=1S/C11H10ClNO3/c1-2-15-11(14)7-4-3-5-8-10(7)13-9(6-12)16-8/h3-5H,2,6H2,1H3
InChIKeyNSYSYMRTOAUEHA-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.74
Rot. Bonds3

About ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate

ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate (PubChem CID 131291047) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate
PubChem CID131291047
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Nameethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate
SMILESCCOC(=O)c1cccc2oc(CCl)nc12
InChIInChI=1S/C11H10ClNO3/c1-2-15-11(14)7-4-3-5-8-10(7)13-9(6-12)16-8/h3-5H,2,6H2,1H3
InChIKeyNSYSYMRTOAUEHA-UHFFFAOYSA-N
XLogP2.74
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
ethyl 1,3-benzoxazole-4-carboxylate
CID 131699993
diethyl phenazine-1,6-dicarboxylate
CID 71514835
methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate
CID 68994690
2-(chloromethyl)-4-methoxy-1,3-benzoxazole
CID 11820045
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
2-bromo-1-(2-ethyl-1,3-benzoxazol-4-yl)ethanone
CID 131465085
2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide
CID 143625797
ethyl 2-methyl-1H-benzimidazole-4-carboxylate
CID 18680979
ethyl dibenzofuran-1-carboxylate
CID 11858911
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile
CID 118811480

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate?
The IUPAC name of ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate (CID 131291047) is ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate is CCOC(=O)c1cccc2oc(CCl)nc12.
What is the InChIKey of ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate?
The InChIKey is NSYSYMRTOAUEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-15-11(14)7-4-3-5-8-10(7)13-9(6-12)16-8/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate?
ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate has a molecular weight of 239.66 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 131291047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).