(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone

C12H14ClN3O3 — CID 103730785

IUPAC(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O3/c1-8-4-2-3-5-15(8)12(17)9-6-11(13)14-7-10(9)16(18)19/h6-8H,2-5H2,1H3
InChIKeyMGBRPEUJXGSADX-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.66
Rot. Bonds2

About (2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone

(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone (PubChem CID 103730785) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is (2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
PubChem CID103730785
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O3/c1-8-4-2-3-5-15(8)12(17)9-6-11(13)14-7-10(9)16(18)19/h6-8H,2-5H2,1H3
InChIKeyMGBRPEUJXGSADX-UHFFFAOYSA-N
XLogP2.66
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

(2-chloro-5-nitro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955468
(2-chloro-5-nitro-4-pyridinyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 103749637
azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103732324
(2,5-dichloro-4-pyridinyl)-(2-methylpyrrolidin-1-yl)methanone
CID 114917342
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
(2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 103734032
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate
CID 103733033
2-chloro-N-cyclopentyl-5-nitropyridine-4-carboxamide
CID 103730768
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103733605
[5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62172348

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone (CID 103730785) is (2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of (2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone?
The InChIKey is MGBRPEUJXGSADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-8-4-2-3-5-15(8)12(17)9-6-11(13)14-7-10(9)16(18)19/h6-8H,2-5H2,1H3.
What are the key properties of (2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone?
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone has a molecular weight of 283.71 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 103730785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).