1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid

C14H25N2O5+ — CID 19104108

IUPAC1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid
SMILESC[N+]1(C2CCC(CO[N+](=O)[O-])CC2)CCC(C(=O)O)CC1
InChIInChI=1S/C14H24N2O5/c1-16(8-6-12(7-9-16)14(17)18)13-4-2-11(3-5-13)10-21-15(19)20/h11-13H,2-10H2,1H3/p+1
InChIKeyZPDZXXIKOZPIQU-UHFFFAOYSA-O
MW301.36 g/mol
LogP1.69
Rot. Bonds5

About 1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid

1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid (PubChem CID 19104108) has the molecular formula C14H25N2O5+ and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid
PubChem CID19104108
Molecular FormulaC14H25N2O5+
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC Name1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid
SMILESC[N+]1(C2CCC(CO[N+](=O)[O-])CC2)CCC(C(=O)O)CC1
InChIInChI=1S/C14H24N2O5/c1-16(8-6-12(7-9-16)14(17)18)13-4-2-11(3-5-13)10-21-15(19)20/h11-13H,2-10H2,1H3/p+1
InChIKeyZPDZXXIKOZPIQU-UHFFFAOYSA-O
XLogP1.69
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid?
The IUPAC name of 1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid (CID 19104108) is 1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid is C[N+]1(C2CCC(CO[N+](=O)[O-])CC2)CCC(C(=O)O)CC1.
What is the InChIKey of 1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid?
The InChIKey is ZPDZXXIKOZPIQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H24N2O5/c1-16(8-6-12(7-9-16)14(17)18)13-4-2-11(3-5-13)10-21-15(19)20/h11-13H,2-10H2,1H3/p+1.
What are the key properties of 1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid?
1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid has a molecular weight of 301.36 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[4-(nitrooxymethyl)cyclohexyl]piperidin-1-ium-4-carboxylic acid is sourced from PubChem (CID 19104108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).