6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid

C12H19NO5 — CID 21403741

IUPAC6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid
SMILESO=C(O)CCCCCC1C(=O)CCC1C[N+](=O)[O-]
InChIInChI=1S/C12H19NO5/c14-11-7-6-9(8-13(17)18)10(11)4-2-1-3-5-12(15)16/h9-10H,1-8H2,(H,15,16)
InChIKeyHCSYSOXGCUAWIT-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.89
Rot. Bonds8

About 6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid

6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid (PubChem CID 21403741) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid.

Molecular Properties

Compound Name6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid
PubChem CID21403741
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid
SMILESO=C(O)CCCCCC1C(=O)CCC1C[N+](=O)[O-]
InChIInChI=1S/C12H19NO5/c14-11-7-6-9(8-13(17)18)10(11)4-2-1-3-5-12(15)16/h9-10H,1-8H2,(H,15,16)
InChIKeyHCSYSOXGCUAWIT-UHFFFAOYSA-N
XLogP1.89
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
8-[2-hydroxy-5-(nitromethyl)cyclopentyl]octanoic acid
CID 21403706
7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid
CID 21403618
7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid
CID 18594826
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
CID 58749586
CID 58749586
7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 10021050
7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 18595037
7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029
7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70005649
7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid
CID 20556063

Frequently Asked Questions

What is the IUPAC name of 6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid?
The IUPAC name of 6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid (CID 21403741) is 6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid.
What is the SMILES notation for 6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid?
The canonical SMILES for 6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid is O=C(O)CCCCCC1C(=O)CCC1C[N+](=O)[O-].
What is the InChIKey of 6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid?
The InChIKey is HCSYSOXGCUAWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c14-11-7-6-9(8-13(17)18)10(11)4-2-1-3-5-12(15)16/h9-10H,1-8H2,(H,15,16).
What are the key properties of 6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid?
6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid has a molecular weight of 257.29 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid is sourced from PubChem (CID 21403741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).