CID 71551368

C18H13ClNO2 — CID 71551368

IUPAC—
SMILESCOc1ccc2nc(Cl)c(/C=C/C(=O)[C]3[CH][CH][CH][CH]3)cc2c1
InChIInChI=1S/C18H13ClNO2/c1-22-15-7-8-16-14(11-15)10-13(18(19)20-16)6-9-17(21)12-4-2-3-5-12/h2-11H,1H3/b9-6+
InChIKeyBKEKZMYFJJSZPJ-RMKNXTFCSA-N
MW310.76 g/mol
LogP3.88
Rot. Bonds4

About CID 71551368

CID 71551368 (PubChem CID 71551368) has the molecular formula C18H13ClNO2 and a molecular weight of 310.76 g/mol.

Molecular Properties

Compound NameCID 71551368
PubChem CID71551368
Molecular FormulaC18H13ClNO2
Molecular Weight310.76 g/mol
Exact Mass310.06
IUPAC Name—
SMILESCOc1ccc2nc(Cl)c(/C=C/C(=O)[C]3[CH][CH][CH][CH]3)cc2c1
InChIInChI=1S/C18H13ClNO2/c1-22-15-7-8-16-14(11-15)10-13(18(19)20-16)6-9-17(21)12-4-2-3-5-12/h2-11H,1H3/b9-6+
InChIKeyBKEKZMYFJJSZPJ-RMKNXTFCSA-N
XLogP3.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 71551368?
The IUPAC name of CID 71551368 (CID 71551368) is not available.
What is the SMILES notation for CID 71551368?
The canonical SMILES for CID 71551368 is COc1ccc2nc(Cl)c(/C=C/C(=O)[C]3[CH][CH][CH][CH]3)cc2c1.
What is the InChIKey of CID 71551368?
The InChIKey is BKEKZMYFJJSZPJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H13ClNO2/c1-22-15-7-8-16-14(11-15)10-13(18(19)20-16)6-9-17(21)12-4-2-3-5-12/h2-11H,1H3/b9-6+.
What are the key properties of CID 71551368?
CID 71551368 has a molecular weight of 310.76 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71551368 is sourced from PubChem (CID 71551368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).