(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone

C13H15N3O5 — CID 104783452

IUPAC(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(=NO)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-21-12-8-9(2-3-11(12)16(19)20)13(17)15-6-4-10(14-18)5-7-15/h2-3,8,18H,4-7H2,1H3
InChIKeyYXRBQRAAHWLXET-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.67
Rot. Bonds3

About (4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone

(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone (PubChem CID 104783452) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
PubChem CID104783452
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(=NO)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-21-12-8-9(2-3-11(12)16(19)20)13(17)15-6-4-10(14-18)5-7-15/h2-3,8,18H,4-7H2,1H3
InChIKeyYXRBQRAAHWLXET-UHFFFAOYSA-N
XLogP1.67
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 104784729
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one
CID 115602215
(3-chloro-4-methylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 102961811
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 115736876
[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805
(3-methoxy-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115737634

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone?
The IUPAC name of (4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone (CID 104783452) is (4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone.
What is the SMILES notation for (4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone?
The canonical SMILES for (4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone is COc1cc(C(=O)N2CCC(=NO)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone?
The InChIKey is YXRBQRAAHWLXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-21-12-8-9(2-3-11(12)16(19)20)13(17)15-6-4-10(14-18)5-7-15/h2-3,8,18H,4-7H2,1H3.
What are the key properties of (4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone?
(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone has a molecular weight of 293.28 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone is sourced from PubChem (CID 104783452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).