CID 144689894

C7H8BrNO2S2 — CID 144689894

IUPAC—
SMILESNc1ccc(Br)cc1C(=O)O.SS
InChIInChI=1S/C7H6BrNO2.H2S2/c8-4-1-2-6(9)5(3-4)7(10)11;1-2/h1-3H,9H2,(H,10,11);1-2H
InChIKeyLLONTTVNACPRNT-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.49
Rot. Bonds1

About CID 144689894

CID 144689894 (PubChem CID 144689894) has the molecular formula C7H8BrNO2S2 and a molecular weight of 282.18 g/mol.

Molecular Properties

Compound NameCID 144689894
PubChem CID144689894
Molecular FormulaC7H8BrNO2S2
Molecular Weight282.18 g/mol
Exact Mass280.92
IUPAC Name—
SMILESNc1ccc(Br)cc1C(=O)O.SS
InChIInChI=1S/C7H6BrNO2.H2S2/c8-4-1-2-6(9)5(3-4)7(10)11;1-2/h1-3H,9H2,(H,10,11);1-2H
InChIKeyLLONTTVNACPRNT-UHFFFAOYSA-N
XLogP2.49
TPSA63.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 144689894 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

bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate
CID 174768508
2-amino-5-(4-bromoanilino)benzoic acid
CID 54887896
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
5-bromo-2-(4-bromophenyl)benzoic acid;hydrochloride
CID 138584228
2,4-dibromobenzoic acid
CID 11896
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 107077092
1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one
CID 82703917

Frequently Asked Questions

What is the IUPAC name of CID 144689894?
The IUPAC name of CID 144689894 (CID 144689894) is not available.
What is the SMILES notation for CID 144689894?
The canonical SMILES for CID 144689894 is Nc1ccc(Br)cc1C(=O)O.SS.
What is the InChIKey of CID 144689894?
The InChIKey is LLONTTVNACPRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2.H2S2/c8-4-1-2-6(9)5(3-4)7(10)11;1-2/h1-3H,9H2,(H,10,11);1-2H.
What are the key properties of CID 144689894?
CID 144689894 has a molecular weight of 282.18 g/mol, XLogP of 2.49, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144689894 is sourced from PubChem (CID 144689894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).