6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one

C10H5ClINO2 — CID 19900716

IUPAC6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Cl)ccc2n1CC#CI
InChIInChI=1S/C10H5ClINO2/c11-7-2-3-8-9(6-7)15-10(14)13(8)5-1-4-12/h2-3,6H,5H2
InChIKeyIULQAASOFXGPME-UHFFFAOYSA-N
MW333.51 g/mol
LogP2.64
Rot. Bonds1

About 6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one

6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one (PubChem CID 19900716) has the molecular formula C10H5ClINO2 and a molecular weight of 333.51 g/mol. Its IUPAC name is 6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one
PubChem CID19900716
Molecular FormulaC10H5ClINO2
Molecular Weight333.51 g/mol
Exact Mass332.91
IUPAC Name6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Cl)ccc2n1CC#CI
InChIInChI=1S/C10H5ClINO2/c11-7-2-3-8-9(6-7)15-10(14)13(8)5-1-4-12/h2-3,6H,5H2
InChIKeyIULQAASOFXGPME-UHFFFAOYSA-N
XLogP2.64
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile
CID 8986046
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate
CID 91982725
2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 8986663
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N,N-bis(2-methylpropyl)acetamide
CID 69033756
6-chloro-3-[(2-fluoroanilino)methyl]-1,3-benzoxazol-2-one
CID 23992927
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 114862472
N-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 154747701
6-chloro-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazol-2-one
CID 27670432
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one (CID 19900716) is 6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one is O=c1oc2cc(Cl)ccc2n1CC#CI.
What is the InChIKey of 6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one?
The InChIKey is IULQAASOFXGPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClINO2/c11-7-2-3-8-9(6-7)15-10(14)13(8)5-1-4-12/h2-3,6H,5H2.
What are the key properties of 6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one?
6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one has a molecular weight of 333.51 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 19900716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).