(3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene

C4Cl5NO2 — CID 15185263

IUPAC(3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene
SMILESO=[N+]([O-])/C(Cl)=C(/Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C4Cl5NO2/c5-1(3(7)8)2(6)4(9)10(11)12/b4-2+
InChIKeyAGLNPFVCHQHLPB-DUXPYHPUSA-N
MW271.31 g/mol
LogP3.80
Rot. Bonds2

About (3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene

(3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene (PubChem CID 15185263) has the molecular formula C4Cl5NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is (3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene.

Molecular Properties

Compound Name(3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene
PubChem CID15185263
Molecular FormulaC4Cl5NO2
Molecular Weight271.31 g/mol
Exact Mass268.84
IUPAC Name(3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene
SMILESO=[N+]([O-])/C(Cl)=C(/Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C4Cl5NO2/c5-1(3(7)8)2(6)4(9)10(11)12/b4-2+
InChIKeyAGLNPFVCHQHLPB-DUXPYHPUSA-N
XLogP3.80
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene
CID 131843930
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CID 6142045
1,4-dichloro-1,4-dinitrobuta-1,3-diene
CID 131872006
beryllium dinitrate
CID 26126
bis(osmium(4+));octanitrate
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osmium(4+) dinitrate
CID 54675422
dipotassium;(2-dioxidoazaniumylidene-1,2-dinitroethylidene)-dioxidoazanium
CID 12619311
(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidine
CID 3004958
[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane
CID 15183332
nitric acid;sulfurochloridic acid
CID 23373927
beryllium;nitrate;tetrahydrate
CID 19806872
(2Z)-1-methyl-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidine
CID 6030481

Frequently Asked Questions

What is the IUPAC name of (3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene?
The IUPAC name of (3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene (CID 15185263) is (3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene.
What is the SMILES notation for (3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene?
The canonical SMILES for (3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene is O=[N+]([O-])/C(Cl)=C(/Cl)C(Cl)=C(Cl)Cl.
What is the InChIKey of (3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene?
The InChIKey is AGLNPFVCHQHLPB-DUXPYHPUSA-N. The full InChI is InChI=1S/C4Cl5NO2/c5-1(3(7)8)2(6)4(9)10(11)12/b4-2+.
What are the key properties of (3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene?
(3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene has a molecular weight of 271.31 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene is sourced from PubChem (CID 15185263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).