3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid

C20H18Br2N2O8S2 — CID 154072308

IUPAC3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(SSc2cc(CCCBr)c([N+](=O)[O-])c(C(=O)O)c2)cc(CCCBr)c1[N+](=O)[O-]
InChIInChI=1S/C20H18Br2N2O8S2/c21-5-1-3-11-7-13(9-15(19(25)26)17(11)23(29)30)33-34-14-8-12(4-2-6-22)18(24(31)32)16(10-14)20(27)28/h7-10H,1-6H2,(H,25,26)(H,27,28)
InChIKeyLZNRRNWZMNDKJJ-UHFFFAOYSA-N
MW638.31 g/mol
LogP6.35
Rot. Bonds13

About 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid

3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid (PubChem CID 154072308) has the molecular formula C20H18Br2N2O8S2 and a molecular weight of 638.31 g/mol. Its IUPAC name is 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid
PubChem CID154072308
Molecular FormulaC20H18Br2N2O8S2
Molecular Weight638.31 g/mol
Exact Mass635.89
IUPAC Name3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(SSc2cc(CCCBr)c([N+](=O)[O-])c(C(=O)O)c2)cc(CCCBr)c1[N+](=O)[O-]
InChIInChI=1S/C20H18Br2N2O8S2/c21-5-1-3-11-7-13(9-15(19(25)26)17(11)23(29)30)33-34-14-8-12(4-2-6-22)18(24(31)32)16(10-14)20(27)28/h7-10H,1-6H2,(H,25,26)(H,27,28)
InChIKeyLZNRRNWZMNDKJJ-UHFFFAOYSA-N
XLogP6.35
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.31
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid?
The IUPAC name of 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid (CID 154072308) is 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid.
What is the SMILES notation for 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid?
The canonical SMILES for 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid is O=C(O)c1cc(SSc2cc(CCCBr)c([N+](=O)[O-])c(C(=O)O)c2)cc(CCCBr)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid?
The InChIKey is LZNRRNWZMNDKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N2O8S2/c21-5-1-3-11-7-13(9-15(19(25)26)17(11)23(29)30)33-34-14-8-12(4-2-6-22)18(24(31)32)16(10-14)20(27)28/h7-10H,1-6H2,(H,25,26)(H,27,28).
What are the key properties of 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid?
3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid has a molecular weight of 638.31 g/mol, XLogP of 6.35, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 154072308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).