CID 163599061

C21H24ClINO- — CID 163599061

IUPAC—
SMILESCOCc1cc(/C(NC(C)(C)C)=C2/C[I-]2)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClINO/c1-21(2,3)24-20(19-12-23-19)15-7-10-18(16(11-15)13-25-4)14-5-8-17(22)9-6-14/h5-11,24H,12-13H2,1-4H3/q-1/b20-19+
InChIKeyWBGHTQCYSWCTNP-FMQUCBEESA-N
MW468.79 g/mol
LogP2.31
Rot. Bonds5

About CID 163599061

CID 163599061 (PubChem CID 163599061) has the molecular formula C21H24ClINO- and a molecular weight of 468.79 g/mol.

Molecular Properties

Compound NameCID 163599061
PubChem CID163599061
Molecular FormulaC21H24ClINO-
Molecular Weight468.79 g/mol
Exact Mass468.06
IUPAC Name—
SMILESCOCc1cc(/C(NC(C)(C)C)=C2/C[I-]2)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClINO/c1-21(2,3)24-20(19-12-23-19)15-7-10-18(16(11-15)13-25-4)14-5-8-17(22)9-6-14/h5-11,24H,12-13H2,1-4H3/q-1/b20-19+
InChIKeyWBGHTQCYSWCTNP-FMQUCBEESA-N
XLogP2.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.79
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163599061?
The IUPAC name of CID 163599061 (CID 163599061) is not available.
What is the SMILES notation for CID 163599061?
The canonical SMILES for CID 163599061 is COCc1cc(/C(NC(C)(C)C)=C2/C[I-]2)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of CID 163599061?
The InChIKey is WBGHTQCYSWCTNP-FMQUCBEESA-N. The full InChI is InChI=1S/C21H24ClINO/c1-21(2,3)24-20(19-12-23-19)15-7-10-18(16(11-15)13-25-4)14-5-8-17(22)9-6-14/h5-11,24H,12-13H2,1-4H3/q-1/b20-19+.
What are the key properties of CID 163599061?
CID 163599061 has a molecular weight of 468.79 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163599061 is sourced from PubChem (CID 163599061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).