1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid

C13H17N3O5 — CID 115433255

IUPAC1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(NCC2(C(=O)O)CCCC2)n1
InChIInChI=1S/C13H17N3O5/c1-21-10-5-4-9(16(19)20)11(15-10)14-8-13(12(17)18)6-2-3-7-13/h4-5H,2-3,6-8H2,1H3,(H,14,15)(H,17,18)
InChIKeyIEKGLLCVWAABDQ-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.06
Rot. Bonds6

About 1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid

1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 115433255) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
PubChem CID115433255
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(NCC2(C(=O)O)CCCC2)n1
InChIInChI=1S/C13H17N3O5/c1-21-10-5-4-9(16(19)20)11(15-10)14-8-13(12(17)18)6-2-3-7-13/h4-5H,2-3,6-8H2,1H3,(H,14,15)(H,17,18)
InChIKeyIEKGLLCVWAABDQ-UHFFFAOYSA-N
XLogP2.06
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid (CID 115433255) is 1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid is COc1ccc([N+](=O)[O-])c(NCC2(C(=O)O)CCCC2)n1.
What is the InChIKey of 1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is IEKGLLCVWAABDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-21-10-5-4-9(16(19)20)11(15-10)14-8-13(12(17)18)6-2-3-7-13/h4-5H,2-3,6-8H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid?
1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115433255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).