2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol

C12H17N3O3 — CID 79176047

IUPAC2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol
SMILESCc1cc(NCC2CCCC2O)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-5-12(14-7-10(8)15(17)18)13-6-9-3-2-4-11(9)16/h5,7,9,11,16H,2-4,6H2,1H3,(H,13,14)
InChIKeyCHLJGXHNMMEJMS-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.87
Rot. Bonds4

About 2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol

2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol (PubChem CID 79176047) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol
PubChem CID79176047
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol
SMILESCc1cc(NCC2CCCC2O)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-5-12(14-7-10(8)15(17)18)13-6-9-3-2-4-11(9)16/h5,7,9,11,16H,2-4,6H2,1H3,(H,13,14)
InChIKeyCHLJGXHNMMEJMS-UHFFFAOYSA-N
XLogP1.87
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.87
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-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 79176232
4-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitropyridin-2-amine
CID 115669034
4-methyl-5-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 79173840
N-[(2-tert-butyloxolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339782
4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 79176132
2-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]piperidin-1-yl]ethanol
CID 133329211
N-[(1-ethylpiperidin-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133342954
4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130818
N-(cyclopropylmethyl)-5-methyl-4-nitropyridin-2-amine
CID 83267584
4-methyl-5-nitro-N-(2-piperidin-3-ylethyl)pyridin-2-amine
CID 79176343
5-methyl-N-[(2-methyloxolan-3-yl)methyl]-4-nitropyridin-2-amine
CID 114106282
4-ethyl-1-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 79165262

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol?
The IUPAC name of 2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol (CID 79176047) is 2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol?
The canonical SMILES for 2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol is Cc1cc(NCC2CCCC2O)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol?
The InChIKey is CHLJGXHNMMEJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-5-12(14-7-10(8)15(17)18)13-6-9-3-2-4-11(9)16/h5,7,9,11,16H,2-4,6H2,1H3,(H,13,14).
What are the key properties of 2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol?
2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol has a molecular weight of 251.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 79176047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).