2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid

C13H17N3O4 — CID 64817052

IUPAC2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1ccnc(NC2CCCCC2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-8-6-7-14-12(11(8)16(19)20)15-10-5-3-2-4-9(10)13(17)18/h6-7,9-10H,2-5H2,1H3,(H,14,15)(H,17,18)
InChIKeyLLWYYQQLKJJVPS-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.35
Rot. Bonds4

About 2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid

2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 64817052) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
PubChem CID64817052
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1ccnc(NC2CCCCC2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-8-6-7-14-12(11(8)16(19)20)15-10-5-3-2-4-9(10)13(17)18/h6-7,9-10H,2-5H2,1H3,(H,14,15)(H,17,18)
InChIKeyLLWYYQQLKJJVPS-UHFFFAOYSA-N
XLogP2.35
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid (CID 64817052) is 2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid is Cc1ccnc(NC2CCCCC2C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is LLWYYQQLKJJVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-6-7-14-12(11(8)16(19)20)15-10-5-3-2-4-9(10)13(17)18/h6-7,9-10H,2-5H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64817052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).