2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid

C16H21N3O5 — CID 120532905

IUPAC2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)NC1CCCCCCC1C(=O)O
InChIInChI=1S/C16H21N3O5/c1-10-13(8-11(9-17-10)19(23)24)15(20)18-14-7-5-3-2-4-6-12(14)16(21)22/h8-9,12,14H,2-7H2,1H3,(H,18,20)(H,21,22)
InChIKeyVALKWTVXIVMTAY-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.45
Rot. Bonds4

About 2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid

2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid (PubChem CID 120532905) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid
PubChem CID120532905
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)NC1CCCCCCC1C(=O)O
InChIInChI=1S/C16H21N3O5/c1-10-13(8-11(9-17-10)19(23)24)15(20)18-14-7-5-3-2-4-6-12(14)16(21)22/h8-9,12,14H,2-7H2,1H3,(H,18,20)(H,21,22)
InChIKeyVALKWTVXIVMTAY-UHFFFAOYSA-N
XLogP2.45
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.45
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

2-methyl-N-(2-methylpiperidin-3-yl)-5-nitropyridine-3-carboxamide
CID 120574886
2-methyl-5-nitro-N-piperidin-3-ylpyridine-3-carboxamide
CID 119427651
N-(4-aminocyclohexyl)-2-methyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119477616
N-(2-amino-1-cyclohexylethyl)-2-methyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119591180
2-[(2-fluoro-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64814525
2-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 113439189
2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950
3-cyclopropyl-2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]propanoic acid
CID 120535703
(2R)-2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]propanoic acid
CID 119370336
3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid
CID 119347951
N-(2-hydroxycyclohexyl)-2-methyl-5-nitrobenzamide
CID 62361086
(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 47127870

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid?
The IUPAC name of 2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid (CID 120532905) is 2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid?
The canonical SMILES for 2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid is Cc1ncc([N+](=O)[O-])cc1C(=O)NC1CCCCCCC1C(=O)O.
What is the InChIKey of 2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid?
The InChIKey is VALKWTVXIVMTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-10-13(8-11(9-17-10)19(23)24)15(20)18-14-7-5-3-2-4-6-12(14)16(21)22/h8-9,12,14H,2-7H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid?
2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]cyclooctane-1-carboxylic acid is sourced from PubChem (CID 120532905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).