(3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide

C12H17N5O2 — CID 124908137

IUPAC(3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide
SMILESC[C@H]1CCCN(/C(N)=N/c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C12H17N5O2/c1-9-3-2-6-16(8-9)12(13)15-11-5-4-10(7-14-11)17(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H2,13,14,15)/t9-/m0/s1
InChIKeyKKATVRFXKMTTGL-VIFPVBQESA-N
MW263.30 g/mol
LogP1.67
Rot. Bonds2

About (3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide

(3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide (PubChem CID 124908137) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is (3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide
PubChem CID124908137
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name(3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide
SMILESC[C@H]1CCCN(/C(N)=N/c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C12H17N5O2/c1-9-3-2-6-16(8-9)12(13)15-11-5-4-10(7-14-11)17(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H2,13,14,15)/t9-/m0/s1
InChIKeyKKATVRFXKMTTGL-VIFPVBQESA-N
XLogP1.67
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyethyl)-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100573962
N'-(5-nitro-2-pyridinyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 100573733
N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111082304
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 47127870
4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100574103
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
(3R)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide
CID 30994170
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 92641078
2-(5-nitro-2-pyridinyl)-1-phenylguanidine
CID 100573340
(3R)-N'-hydroxy-3-methylpiperidine-1-carboximidamide
CID 166099569

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide?
The IUPAC name of (3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide (CID 124908137) is (3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide.
What is the SMILES notation for (3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide?
The canonical SMILES for (3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide is C[C@H]1CCCN(/C(N)=N/c2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of (3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide?
The InChIKey is KKATVRFXKMTTGL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N5O2/c1-9-3-2-6-16(8-9)12(13)15-11-5-4-10(7-14-11)17(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H2,13,14,15)/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide?
(3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide has a molecular weight of 263.30 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N'-(5-nitro-2-pyridinyl)piperidine-1-carboximidamide is sourced from PubChem (CID 124908137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).