2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid

C14H18N2O5 — CID 61102111

IUPAC2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
SMILESO=C(O)c1cc(OCCN2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c17-14(18)12-10-11(4-5-13(12)16(19)20)21-9-8-15-6-2-1-3-7-15/h4-5,10H,1-3,6-9H2,(H,17,18)
InChIKeyKBCKZCQVLVDSSY-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.16
Rot. Bonds6

About 2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid

2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid (PubChem CID 61102111) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid.

Molecular Properties

Compound Name2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
PubChem CID61102111
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
SMILESO=C(O)c1cc(OCCN2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c17-14(18)12-10-11(4-5-13(12)16(19)20)21-9-8-15-6-2-1-3-7-15/h4-5,10H,1-3,6-9H2,(H,17,18)
InChIKeyKBCKZCQVLVDSSY-UHFFFAOYSA-N
XLogP2.16
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 104529862
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
2-nitro-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 141275172
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
CID 12719183
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid?
The IUPAC name of 2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid (CID 61102111) is 2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid.
What is the SMILES notation for 2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid?
The canonical SMILES for 2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid is O=C(O)c1cc(OCCN2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid?
The InChIKey is KBCKZCQVLVDSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-14(18)12-10-11(4-5-13(12)16(19)20)21-9-8-15-6-2-1-3-7-15/h4-5,10H,1-3,6-9H2,(H,17,18).
What are the key properties of 2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid?
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid is sourced from PubChem (CID 61102111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).