CID 163699501

C6H4BClN2O2 — CID 163699501

IUPAC—
SMILES[B]c1cc(Cl)c(C(N)=O)[nH]c1=O
InChIInChI=1S/C6H4BClN2O2/c7-2-1-3(8)4(5(9)11)10-6(2)12/h1H,(H2,9,11)(H,10,12)
InChIKeyYYRKDGVHNDBJQH-UHFFFAOYSA-N
MW182.38 g/mol
LogP-1.08
Rot. Bonds1

About CID 163699501

CID 163699501 (PubChem CID 163699501) has the molecular formula C6H4BClN2O2 and a molecular weight of 182.38 g/mol.

Molecular Properties

Compound NameCID 163699501
PubChem CID163699501
Molecular FormulaC6H4BClN2O2
Molecular Weight182.38 g/mol
Exact Mass182.01
IUPAC Name—
SMILES[B]c1cc(Cl)c(C(N)=O)[nH]c1=O
InChIInChI=1S/C6H4BClN2O2/c7-2-1-3(8)4(5(9)11)10-6(2)12/h1H,(H2,9,11)(H,10,12)
InChIKeyYYRKDGVHNDBJQH-UHFFFAOYSA-N
XLogP-1.08
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.38
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163699501?
The IUPAC name of CID 163699501 (CID 163699501) is not available.
What is the SMILES notation for CID 163699501?
The canonical SMILES for CID 163699501 is [B]c1cc(Cl)c(C(N)=O)[nH]c1=O.
What is the InChIKey of CID 163699501?
The InChIKey is YYRKDGVHNDBJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BClN2O2/c7-2-1-3(8)4(5(9)11)10-6(2)12/h1H,(H2,9,11)(H,10,12).
What are the key properties of CID 163699501?
CID 163699501 has a molecular weight of 182.38 g/mol, XLogP of -1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163699501 is sourced from PubChem (CID 163699501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).