1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid

C13H17N3O4 — CID 82763428

IUPAC1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(NC2CCCC2(C)C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-8-6-11(14-7-9(8)16(19)20)15-10-4-3-5-13(10,2)12(17)18/h6-7,10H,3-5H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyNODSJFYXYGQVAT-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.35
Rot. Bonds4

About 1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid

1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 82763428) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
PubChem CID82763428
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(NC2CCCC2(C)C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-8-6-11(14-7-9(8)16(19)20)15-10-4-3-5-13(10,2)12(17)18/h6-7,10H,3-5H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyNODSJFYXYGQVAT-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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Related Compounds

1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 83214225
2-[(6-amino-5-nitro-2-pyridinyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82763286
1-methyl-2-(pyrazin-2-ylamino)cyclopentane-1-carboxylic acid
CID 82763215
2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid
CID 82763682
[3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 79176592
2-cyclopropyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]acetic acid
CID 79173611
4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 79172604
3-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidine-1-carboxamide
CID 75455179
3-[(4-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133339717
9-methyl-N-(4-methyl-5-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 79165263
4-methyl-N-(2-methylsulfanylcyclohexyl)-5-nitropyridin-2-amine
CID 103718501
4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid
CID 115292058

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid (CID 82763428) is 1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid is Cc1cc(NC2CCCC2(C)C(=O)O)ncc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is NODSJFYXYGQVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-6-11(14-7-9(8)16(19)20)15-10-4-3-5-13(10,2)12(17)18/h6-7,10H,3-5H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid?
1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-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 1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 82763428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).