(3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone

C14H17ClN2O4 — CID 79832674

IUPAC(3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone
SMILESCCOC1CCCN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H17ClN2O4/c1-2-21-10-5-4-8-16(9-10)14(18)11-6-3-7-12(15)13(11)17(19)20/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeyLNVKUNIIWWDZTE-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.89
Rot. Bonds4

About (3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone

(3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone (PubChem CID 79832674) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is (3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone
PubChem CID79832674
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name(3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone
SMILESCCOC1CCCN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H17ClN2O4/c1-2-21-10-5-4-8-16(9-10)14(18)11-6-3-7-12(15)13(11)17(19)20/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeyLNVKUNIIWWDZTE-UHFFFAOYSA-N
XLogP2.89
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-chloro-3-nitro-4-pyridinyl)-(3-ethoxypiperidin-1-yl)methanone
CID 64868736
(2-amino-3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 115540541
(3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874305
(3-ethoxypiperidin-1-yl)-(2-methylphenyl)methanone
CID 42656402
(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 113331861
(2,3-difluorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 62662335
ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 102353546
(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103915763
(3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 42656405
(3-ethoxypiperidin-1-yl)-(2-hydroxy-4-methylphenyl)methanone
CID 54983413
(2-chlorophenyl)-[(3R)-3-[(3-chlorophenyl)methoxy]piperidin-1-yl]methanone
CID 93223391
(3-ethoxypiperidin-1-yl)-(2-fluoro-5-methylphenyl)methanone
CID 55083098

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone?
The IUPAC name of (3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone (CID 79832674) is (3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone?
The canonical SMILES for (3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone is CCOC1CCCN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])C1.
What is the InChIKey of (3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone?
The InChIKey is LNVKUNIIWWDZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-2-21-10-5-4-8-16(9-10)14(18)11-6-3-7-12(15)13(11)17(19)20/h3,6-7,10H,2,4-5,8-9H2,1H3.
What are the key properties of (3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone?
(3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone has a molecular weight of 312.75 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone is sourced from PubChem (CID 79832674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).