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

5-(bromomethyl)-2,3-dichloropyridine;(5,6-dichloro-3-pyridinyl)methanol
CID 158882094
6-chloro-5-fluoropyridine-3-carboxylic acid
CID 11513841
3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid
CID 170886990
6-(2-aminoethyl)-5-chloropyridine-3-carboxylic acid;hydrochloride
CID 68729153
5,6-dichloro-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 63311124
(5-chloro-6-iodo-3-pyridinyl)methanol
CID 58001734
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 123796335
5-bromo-6-chloropyridine-3-carboxylic acid;hydrazine
CID 174723335
1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one
CID 87574101
2,3-dichloro-5-ethylpyridine
CID 20678674
5,6-dichloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]pyridine-3-carboxamide
CID 80717032
5,6-dichloro-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide
CID 79027668

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).