CID 164568231

C6H2BClFNO2 — CID 164568231

IUPAC—
SMILES[B]c1ccc([N+](=O)[O-])c(F)c1Cl
InChIInChI=1S/C6H2BClFNO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
InChIKeyRSVDFUCXIUAHDP-UHFFFAOYSA-N
MW185.35 g/mol
LogP1.18
Rot. Bonds1

About CID 164568231

CID 164568231 (PubChem CID 164568231) has the molecular formula C6H2BClFNO2 and a molecular weight of 185.35 g/mol.

Molecular Properties

Compound NameCID 164568231
PubChem CID164568231
Molecular FormulaC6H2BClFNO2
Molecular Weight185.35 g/mol
Exact Mass184.99
IUPAC Name—
SMILES[B]c1ccc([N+](=O)[O-])c(F)c1Cl
InChIInChI=1S/C6H2BClFNO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
InChIKeyRSVDFUCXIUAHDP-UHFFFAOYSA-N
XLogP1.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.35
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 164568231 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973
2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene
CID 125116419
2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid
CID 70181544
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443
2-chloro-1-cyclobutyloxy-3-fluoro-4-nitrobenzene
CID 166538432
2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene
CID 130153736
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
3-chloro-2,4-difluoro-5-nitroaniline
CID 13260601
1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
CID 171008037
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
CID 134630100
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879

Frequently Asked Questions

What is the IUPAC name of CID 164568231?
The IUPAC name of CID 164568231 (CID 164568231) is not available.
What is the SMILES notation for CID 164568231?
The canonical SMILES for CID 164568231 is [B]c1ccc([N+](=O)[O-])c(F)c1Cl.
What is the InChIKey of CID 164568231?
The InChIKey is RSVDFUCXIUAHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BClFNO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H.
What are the key properties of CID 164568231?
CID 164568231 has a molecular weight of 185.35 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164568231 is sourced from PubChem (CID 164568231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).