CID 158860018

C12H8BCl4N2O3 — CID 158860018

IUPAC—
SMILESO=C(O)c1cnc(Cl)c(Cl)c1.OCc1cnc(Cl)c(Cl)c1.[B]
InChIInChI=1S/C6H3Cl2NO2.C6H5Cl2NO.B/c7-4-1-3(6(10)11)2-9-5(4)8;7-5-1-4(3-10)2-9-6(5)8;/h1-2H,(H,10,11);1-2,10H,3H2;
InChIKeyWBBXLHSOWYESGS-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.59
Rot. Bonds2

About CID 158860018

CID 158860018 (PubChem CID 158860018) has the molecular formula C12H8BCl4N2O3 and a molecular weight of 380.83 g/mol.

Molecular Properties

Compound NameCID 158860018
PubChem CID158860018
Molecular FormulaC12H8BCl4N2O3
Molecular Weight380.83 g/mol
Exact Mass378.94
IUPAC Name—
SMILESO=C(O)c1cnc(Cl)c(Cl)c1.OCc1cnc(Cl)c(Cl)c1.[B]
InChIInChI=1S/C6H3Cl2NO2.C6H5Cl2NO.B/c7-4-1-3(6(10)11)2-9-5(4)8;7-5-1-4(3-10)2-9-6(5)8;/h1-2H,(H,10,11);1-2,10H,3H2;
InChIKeyWBBXLHSOWYESGS-UHFFFAOYSA-N
XLogP3.59
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Chloronicotinic acid
CID 79222
2-Chloronicotinic acid
CID 76258
5-Chloronicotinic acid
CID 247986
5,6-Dichloronicotinic acid
CID 247987
6-Chloro-5-methylnicotinic acid
CID 12387729
4,6-Dichloronicotinic acid
CID 817158
Methyl 5,6-Dichloronicotinate
CID 2782166
Benzyl 5,6-dichloropyridine-3-carboxylate
CID 2346469
Ethyl 5-chloronicotinate
CID 210009
2-Chloro-5-fluoronicotinic acid
CID 11435243
2,5-Dichloropyridine-3-carboxylic acid
CID 2736085
3-Pyridinecarboxylic acid, (5-chloro-3-pyridinyl)methyl ester
CID 211895

Frequently Asked Questions

What is the IUPAC name of CID 158860018?
The IUPAC name of CID 158860018 (CID 158860018) is not available.
What is the SMILES notation for CID 158860018?
The canonical SMILES for CID 158860018 is O=C(O)c1cnc(Cl)c(Cl)c1.OCc1cnc(Cl)c(Cl)c1.[B].
What is the InChIKey of CID 158860018?
The InChIKey is WBBXLHSOWYESGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2NO2.C6H5Cl2NO.B/c7-4-1-3(6(10)11)2-9-5(4)8;7-5-1-4(3-10)2-9-6(5)8;/h1-2H,(H,10,11);1-2,10H,3H2;.
What are the key properties of CID 158860018?
CID 158860018 has a molecular weight of 380.83 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158860018 is sourced from PubChem (CID 158860018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).