CID 170846881

C16H12ClKNO3 — CID 170846881

IUPAC—
SMILESCC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1.[K]
InChIInChI=1S/C16H12ClNO3.K/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10;/h2-9H,1H3,(H,19,20);
InChIKeyMBDNKRSJUXEGPQ-UHFFFAOYSA-N
MW340.83 g/mol
LogP3.96
Rot. Bonds3

About CID 170846881

CID 170846881 (PubChem CID 170846881) has the molecular formula C16H12ClKNO3 and a molecular weight of 340.83 g/mol.

Molecular Properties

Compound NameCID 170846881
PubChem CID170846881
Molecular FormulaC16H12ClKNO3
Molecular Weight340.83 g/mol
Exact Mass340.01
IUPAC Name—
SMILESCC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1.[K]
InChIInChI=1S/C16H12ClNO3.K/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10;/h2-9H,1H3,(H,19,20);
InChIKeyMBDNKRSJUXEGPQ-UHFFFAOYSA-N
XLogP3.96
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[4-[5-(4-chlorophenyl)-1,3-benzoxazol-2-yl]phenyl]acetamide
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5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of CID 170846881?
The IUPAC name of CID 170846881 (CID 170846881) is not available.
What is the SMILES notation for CID 170846881?
The canonical SMILES for CID 170846881 is CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1.[K].
What is the InChIKey of CID 170846881?
The InChIKey is MBDNKRSJUXEGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3.K/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10;/h2-9H,1H3,(H,19,20);.
What are the key properties of CID 170846881?
CID 170846881 has a molecular weight of 340.83 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170846881 is sourced from PubChem (CID 170846881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).