(2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone

C13H16ClN3O4 — CID 64868736

IUPAC(2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone
SMILESCCOC1CCCN(C(=O)c2ccnc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H16ClN3O4/c1-2-21-9-4-3-7-16(8-9)13(18)10-5-6-15-12(14)11(10)17(19)20/h5-6,9H,2-4,7-8H2,1H3
InChIKeyVKJDLHHXXMOODY-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.28
Rot. Bonds4

About (2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone

(2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone (PubChem CID 64868736) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone
PubChem CID64868736
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name(2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone
SMILESCCOC1CCCN(C(=O)c2ccnc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H16ClN3O4/c1-2-21-9-4-3-7-16(8-9)13(18)10-5-6-15-12(14)11(10)17(19)20/h5-6,9H,2-4,7-8H2,1H3
InChIKeyVKJDLHHXXMOODY-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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

(3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 79832674
(2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300640
(2-amino-3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 115540541
(3-ethoxypiperidin-1-yl)-(2-methylphenyl)methanone
CID 42656402
(3-ethoxypiperidin-1-yl)-(2-hydroxy-4-methylphenyl)methanone
CID 54983413
(3-ethoxypiperidin-1-yl)-(2-fluoro-5-methylphenyl)methanone
CID 55083098
(3-ethoxypiperidin-1-yl)-quinoxalin-6-ylmethanone
CID 16734283
(2,3-difluorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 62662335
(3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 42656405
(3-ethoxypiperidin-1-yl)-(2-fluoro-4-hydroxyphenyl)methanone
CID 103940151
(2-amino-5-hydroxyphenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 107074957
(3-fluoro-2-hydrazinyl-4-pyridinyl)-(3-propoxypiperidin-1-yl)methanone
CID 105388188

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone?
The IUPAC name of (2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone (CID 64868736) is (2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone?
The canonical SMILES for (2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone is CCOC1CCCN(C(=O)c2ccnc(Cl)c2[N+](=O)[O-])C1.
What is the InChIKey of (2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone?
The InChIKey is VKJDLHHXXMOODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-2-21-9-4-3-7-16(8-9)13(18)10-5-6-15-12(14)11(10)17(19)20/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of (2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone?
(2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone has a molecular weight of 313.74 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone is sourced from PubChem (CID 64868736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).