[3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol

C12H17N3O3 — CID 102787157

IUPAC[3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol
SMILESCc1nc(N2CCC(C)C2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-5-6-14(11(8)7-16)12-4-3-10(15(17)18)9(2)13-12/h3-4,8,11,16H,5-7H2,1-2H3
InChIKeyFXIWBVNAJNTCBG-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.51
Rot. Bonds3

About [3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol

[3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol (PubChem CID 102787157) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol
PubChem CID102787157
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol
SMILESCc1nc(N2CCC(C)C2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-5-6-14(11(8)7-16)12-4-3-10(15(17)18)9(2)13-12/h3-4,8,11,16H,5-7H2,1-2H3
InChIKeyFXIWBVNAJNTCBG-UHFFFAOYSA-N
XLogP1.51
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.51
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-methyl-1-(6-methyl-5-nitro-2-pyridinyl)piperidin-2-yl]methanamine
CID 103442243
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid
CID 102781621
[1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-methylpyrrolidin-2-yl]methanol
CID 103555147
2-methyl-6-[2-(3-methylbutyl)pyrrolidin-1-yl]-3-nitropyridine
CID 133377010
[1-(6-methyl-5-nitro-2-pyridinyl)piperidin-2-yl]methylurea
CID 75482703
[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrrolidin-2-yl]methanol
CID 102787035
[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786717
[1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786974
[(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 175265910
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 80711750
4-[[(2R)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]morpholine
CID 99714262
4-(6-methyl-5-nitro-2-pyridinyl)morpholine-3-carboxamide
CID 133452657

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol (CID 102787157) is [3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol is Cc1nc(N2CCC(C)C2CO)ccc1[N+](=O)[O-].
What is the InChIKey of [3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol?
The InChIKey is FXIWBVNAJNTCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-5-6-14(11(8)7-16)12-4-3-10(15(17)18)9(2)13-12/h3-4,8,11,16H,5-7H2,1-2H3.
What are the key properties of [3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol?
[3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol has a molecular weight of 251.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 102787157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).