1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid

C14H18N2O5 — CID 67087733

IUPAC1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
SMILESCc1cc(OC2CCC(C)(C(=O)O)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9-7-12(15-8-11(9)16(19)20)21-10-3-5-14(2,6-4-10)13(17)18/h7-8,10H,3-6H2,1-2H3,(H,17,18)
InChIKeyCPDIJGUDOQVOEL-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.71
Rot. Bonds4

About 1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid

1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 67087733) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
PubChem CID67087733
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
SMILESCc1cc(OC2CCC(C)(C(=O)O)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9-7-12(15-8-11(9)16(19)20)21-10-3-5-14(2,6-4-10)13(17)18/h7-8,10H,3-6H2,1-2H3,(H,17,18)
InChIKeyCPDIJGUDOQVOEL-UHFFFAOYSA-N
XLogP2.71
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.71
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

4-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclohexan-1-amine
CID 83272061
1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 82763428
2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid
CID 112741285
5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine
CID 114870816
1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine
CID 79177036
1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
CID 67087697
(4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 86079677
4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid
CID 115292058
4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid
CID 114340766
2-(difluoromethoxy)-4-methyl-5-nitropyridine
CID 171503638
2-cyclopropyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]acetic acid
CID 79173611
N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine
CID 83271843

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid (CID 67087733) is 1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid is Cc1cc(OC2CCC(C)(C(=O)O)CC2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
The InChIKey is CPDIJGUDOQVOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-7-12(15-8-11(9)16(19)20)21-10-3-5-14(2,6-4-10)13(17)18/h7-8,10H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67087733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).