(3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone

C14H18N2O4 — CID 103746374

IUPAC(3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone
SMILESCCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2O)C1
InChIInChI=1S/C14H18N2O4/c1-2-10-5-4-8-15(9-10)14(18)11-6-3-7-12(13(11)17)16(19)20/h3,6-7,10,17H,2,4-5,8-9H2,1H3
InChIKeyDAZJMQIKNABWRJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.56
Rot. Bonds3

About (3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone

(3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone (PubChem CID 103746374) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone
PubChem CID103746374
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone
SMILESCCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2O)C1
InChIInChI=1S/C14H18N2O4/c1-2-10-5-4-8-15(9-10)14(18)11-6-3-7-12(13(11)17)16(19)20/h3,6-7,10,17H,2,4-5,8-9H2,1H3
InChIKeyDAZJMQIKNABWRJ-UHFFFAOYSA-N
XLogP2.56
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
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-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253
(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936544
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 103874601
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-methylphenyl)methanone
CID 43430135
(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
CID 115679111
(2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone
CID 99635860
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
2-(3-ethylpiperidine-1-carbonyl)benzoic acid
CID 43584267
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119395271
[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 97235750
(2-hydroxy-3-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103746323
(2-amino-3-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 115678709

Frequently Asked Questions

What is the IUPAC name of (3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone?
The IUPAC name of (3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone (CID 103746374) is (3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone.
What is the SMILES notation for (3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone?
The canonical SMILES for (3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone is CCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2O)C1.
What is the InChIKey of (3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone?
The InChIKey is DAZJMQIKNABWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-10-5-4-8-15(9-10)14(18)11-6-3-7-12(13(11)17)16(19)20/h3,6-7,10,17H,2,4-5,8-9H2,1H3.
What are the key properties of (3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone?
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone has a molecular weight of 278.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone is sourced from PubChem (CID 103746374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).