(2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone

C13H16ClN3O4 — CID 103733728

IUPAC(2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2cc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16ClN3O4/c1-21-8-9-2-4-16(5-3-9)13(18)10-6-12(14)15-7-11(10)17(19)20/h6-7,9H,2-5,8H2,1H3
InChIKeyYCTABSLUFYYOSB-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.14
Rot. Bonds4

About (2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone

(2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone (PubChem CID 103733728) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
PubChem CID103733728
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name(2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2cc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16ClN3O4/c1-21-8-9-2-4-16(5-3-9)13(18)10-6-12(14)15-7-11(10)17(19)20/h6-7,9H,2-5,8H2,1H3
InChIKeyYCTABSLUFYYOSB-UHFFFAOYSA-N
XLogP2.14
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate
CID 103733033
azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103732324
(5-chloropyrazin-2-yl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 113268061
(2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 103734032
(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 113251152
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
(2-chloro-5-nitro-4-pyridinyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 103749637
(2-chloro-5-nitro-4-pyridinyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 113356775
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103733605
(4-fluoro-3-nitrophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977656
(2-chloro-5-nitro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955468
4-(2-chloro-5-nitropyridine-4-carbonyl)piperazin-2-one
CID 103731995

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone (CID 103733728) is (2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone is COCC1CCN(C(=O)c2cc(Cl)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of (2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone?
The InChIKey is YCTABSLUFYYOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-21-8-9-2-4-16(5-3-9)13(18)10-6-12(14)15-7-11(10)17(19)20/h6-7,9H,2-5,8H2,1H3.
What are the key properties of (2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone?
(2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone has a molecular weight of 313.74 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 103733728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).