[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone

C14H17N3O4 — CID 114509311

IUPAC[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone
SMILESCCC1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC/C1=N\O
InChIInChI=1S/C14H17N3O4/c1-2-10-9-16(8-7-13(10)15-19)14(18)11-3-5-12(6-4-11)17(20)21/h3-6,10,19H,2,7-9H2,1H3/b15-13+
InChIKeyDAOJTIBEYWVEFK-FYWRMAATSA-N
MW291.31 g/mol
LogP2.30
Rot. Bonds3

About [(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone

[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 114509311) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is [(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID114509311
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone
SMILESCCC1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC/C1=N\O
InChIInChI=1S/C14H17N3O4/c1-2-10-9-16(8-7-13(10)15-19)14(18)11-3-5-12(6-4-11)17(20)21/h3-6,10,19H,2,7-9H2,1H3/b15-13+
InChIKeyDAOJTIBEYWVEFK-FYWRMAATSA-N
XLogP2.30
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509319
(3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 107972408
(5-chlorofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 106687404
(5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509384
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine
CID 114509534
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-nitrophenyl)methanone
CID 3624321
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 1423910
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
2,3-dihydro-1H-inden-2-yl-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 106892974
N,3-diethyl-4-hydroxyimino-N-methylpiperidine-1-carboxamide
CID 104931321

Frequently Asked Questions

What is the IUPAC name of [(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone (CID 114509311) is [(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone is CCC1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC/C1=N\O.
What is the InChIKey of [(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is DAOJTIBEYWVEFK-FYWRMAATSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-10-9-16(8-7-13(10)15-19)14(18)11-3-5-12(6-4-11)17(20)21/h3-6,10,19H,2,7-9H2,1H3/b15-13+.
What are the key properties of [(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone?
[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 291.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 114509311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).