N,N'-bis(4-chloro-3-nitrophenyl)butanediamide

C16H12Cl2N4O6 — CID 3339507

IUPACN,N'-bis(4-chloro-3-nitrophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12Cl2N4O6/c17-11-3-1-9(7-13(11)21(25)26)19-15(23)5-6-16(24)20-10-2-4-12(18)14(8-10)22(27)28/h1-4,7-8H,5-6H2,(H,19,23)(H,20,24)
InChIKeyOMWBPUSQSPOBJH-UHFFFAOYSA-N
MW427.20 g/mol
LogP4.17
Rot. Bonds7

About N,N'-bis(4-chloro-3-nitrophenyl)butanediamide

N,N'-bis(4-chloro-3-nitrophenyl)butanediamide (PubChem CID 3339507) has the molecular formula C16H12Cl2N4O6 and a molecular weight of 427.20 g/mol. Its IUPAC name is N,N'-bis(4-chloro-3-nitrophenyl)butanediamide.

Molecular Properties

Compound NameN,N'-bis(4-chloro-3-nitrophenyl)butanediamide
PubChem CID3339507
Molecular FormulaC16H12Cl2N4O6
Molecular Weight427.20 g/mol
Exact Mass426.01
IUPAC NameN,N'-bis(4-chloro-3-nitrophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12Cl2N4O6/c17-11-3-1-9(7-13(11)21(25)26)19-15(23)5-6-16(24)20-10-2-4-12(18)14(8-10)22(27)28/h1-4,7-8H,5-6H2,(H,19,23)(H,20,24)
InChIKeyOMWBPUSQSPOBJH-UHFFFAOYSA-N
XLogP4.17
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.20
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis(4-chloro-3-nitrophenyl)butanediamide 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

N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
4-amino-N-(4-chloro-3-nitrophenyl)butanamide
CID 43708466
N-(4-chloro-3-nitrophenyl)-3-(2-chlorophenyl)propanamide
CID 17178923
N-(4-chloro-3-nitrophenyl)-3-(3-chlorophenyl)propanamide
CID 1407398
3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide
CID 108806818
N-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 3319160
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
N-(4-chloro-3-nitrophenyl)-3-(4-ethylphenoxy)propanamide
CID 108807182
N'-tert-butyl-N-(4-chloro-3-nitrophenyl)oxamide
CID 108506810
2-(4-chloro-3-nitroanilino)-N-(4-methylphenyl)acetamide
CID 18078607
N-(4-chloro-3-nitrophenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 110880656

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-chloro-3-nitrophenyl)butanediamide?
The IUPAC name of N,N'-bis(4-chloro-3-nitrophenyl)butanediamide (CID 3339507) is N,N'-bis(4-chloro-3-nitrophenyl)butanediamide.
What is the SMILES notation for N,N'-bis(4-chloro-3-nitrophenyl)butanediamide?
The canonical SMILES for N,N'-bis(4-chloro-3-nitrophenyl)butanediamide is O=C(CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N,N'-bis(4-chloro-3-nitrophenyl)butanediamide?
The InChIKey is OMWBPUSQSPOBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O6/c17-11-3-1-9(7-13(11)21(25)26)19-15(23)5-6-16(24)20-10-2-4-12(18)14(8-10)22(27)28/h1-4,7-8H,5-6H2,(H,19,23)(H,20,24).
What are the key properties of N,N'-bis(4-chloro-3-nitrophenyl)butanediamide?
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide has a molecular weight of 427.20 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-chloro-3-nitrophenyl)butanediamide is sourced from PubChem (CID 3339507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).