CID 12945983

C9H5BClNO — CID 12945983

IUPAC—
SMILES[B]Oc1ccc(Cl)c2cccnc12
InChIInChI=1S/C9H5BClNO/c10-13-8-4-3-7(11)6-2-1-5-12-9(6)8/h1-5H
InChIKeyLMSIUUNSVUZNLB-UHFFFAOYSA-N
MW189.41 g/mol
LogP2.35
Rot. Bonds1

About CID 12945983

CID 12945983 (PubChem CID 12945983) has the molecular formula C9H5BClNO and a molecular weight of 189.41 g/mol.

Molecular Properties

Compound NameCID 12945983
PubChem CID12945983
Molecular FormulaC9H5BClNO
Molecular Weight189.41 g/mol
Exact Mass189.02
IUPAC Name—
SMILES[B]Oc1ccc(Cl)c2cccnc12
InChIInChI=1S/C9H5BClNO/c10-13-8-4-3-7(11)6-2-1-5-12-9(6)8/h1-5H
InChIKeyLMSIUUNSVUZNLB-UHFFFAOYSA-N
XLogP2.35
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 54965610
potassium 3-(5-chloroquinolin-8-yl)oxyprop-1-en-2-yl-trifluoroboranuide
CID 106746593
aluminum tris(5-chloroquinolin-8-olate)
CID 67131824
(5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate
CID 91669666
2-(5-chloroquinolin-8-yl)oxy-N,N-diethylethanamine
CID 146013303
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
5-chloro-4-(5-chloroquinolin-8-yl)oxypyrimidin-2-amine
CID 80881381
(5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate
CID 4741373
CID 172791001
CID 172791001

Frequently Asked Questions

What is the IUPAC name of CID 12945983?
The IUPAC name of CID 12945983 (CID 12945983) is not available.
What is the SMILES notation for CID 12945983?
The canonical SMILES for CID 12945983 is [B]Oc1ccc(Cl)c2cccnc12.
What is the InChIKey of CID 12945983?
The InChIKey is LMSIUUNSVUZNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BClNO/c10-13-8-4-3-7(11)6-2-1-5-12-9(6)8/h1-5H.
What are the key properties of CID 12945983?
CID 12945983 has a molecular weight of 189.41 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 12945983 is sourced from PubChem (CID 12945983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).