5,5-dichloro-5-nitropentanoic acid

C5H7Cl2NO4 — CID 10608729

IUPAC5,5-dichloro-5-nitropentanoic acid
SMILESO=C(O)CCCC(Cl)(Cl)[N+](=O)[O-]
InChIInChI=1S/C5H7Cl2NO4/c6-5(7,8(11)12)3-1-2-4(9)10/h1-3H2,(H,9,10)
InChIKeyCYRYOMZNEJMTTO-UHFFFAOYSA-N
MW216.02 g/mol
LogP1.65
Rot. Bonds5

About 5,5-dichloro-5-nitropentanoic acid

5,5-dichloro-5-nitropentanoic acid (PubChem CID 10608729) has the molecular formula C5H7Cl2NO4 and a molecular weight of 216.02 g/mol. Its IUPAC name is 5,5-dichloro-5-nitropentanoic acid.

Molecular Properties

Compound Name5,5-dichloro-5-nitropentanoic acid
PubChem CID10608729
Molecular FormulaC5H7Cl2NO4
Molecular Weight216.02 g/mol
Exact Mass214.98
IUPAC Name5,5-dichloro-5-nitropentanoic acid
SMILESO=C(O)CCCC(Cl)(Cl)[N+](=O)[O-]
InChIInChI=1S/C5H7Cl2NO4/c6-5(7,8(11)12)3-1-2-4(9)10/h1-3H2,(H,9,10)
InChIKeyCYRYOMZNEJMTTO-UHFFFAOYSA-N
XLogP1.65
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.02
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;pentanedioic acid
CID 159659659
calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate
CID 172688261
16,16,16-trichlorohexadecanoic acid
CID 57105888
14-nitrotetradecanoic acid
CID 21425099
4-chlorobutanoic acid chloride
CID 53421306
5-nitrooxy-5-oxopentanoic acid
CID 57357084
nitric acid;octadecanoic acid
CID 87918075
bis(hexanedioic acid);piperazine
CID 159642331
sodium;4-chlorobutanoic acid;hydride
CID 174361289
5,5-difluorohexanoic acid
CID 53418167
5,5,6,6,6-pentafluorohexanoic acid
CID 12017059
erbium;pentanedioic acid
CID 87931794

Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-5-nitropentanoic acid?
The IUPAC name of 5,5-dichloro-5-nitropentanoic acid (CID 10608729) is 5,5-dichloro-5-nitropentanoic acid.
What is the SMILES notation for 5,5-dichloro-5-nitropentanoic acid?
The canonical SMILES for 5,5-dichloro-5-nitropentanoic acid is O=C(O)CCCC(Cl)(Cl)[N+](=O)[O-].
What is the InChIKey of 5,5-dichloro-5-nitropentanoic acid?
The InChIKey is CYRYOMZNEJMTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl2NO4/c6-5(7,8(11)12)3-1-2-4(9)10/h1-3H2,(H,9,10).
What are the key properties of 5,5-dichloro-5-nitropentanoic acid?
5,5-dichloro-5-nitropentanoic acid has a molecular weight of 216.02 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-5-nitropentanoic acid is sourced from PubChem (CID 10608729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).