1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one

C13H18N4O3 — CID 104680423

IUPAC1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(Cc2cc([N+](=O)[O-])ccc2NN)C1=O
InChIInChI=1S/C13H18N4O3/c1-9-3-2-6-16(13(9)18)8-10-7-11(17(19)20)4-5-12(10)15-14/h4-5,7,9,15H,2-3,6,8,14H2,1H3
InChIKeyLIBPXINXGYXWBA-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.64
Rot. Bonds4

About 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one

1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one (PubChem CID 104680423) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one.

Molecular Properties

Compound Name1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
PubChem CID104680423
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(Cc2cc([N+](=O)[O-])ccc2NN)C1=O
InChIInChI=1S/C13H18N4O3/c1-9-3-2-6-16(13(9)18)8-10-7-11(17(19)20)4-5-12(10)15-14/h4-5,7,9,15H,2-3,6,8,14H2,1H3
InChIKeyLIBPXINXGYXWBA-UHFFFAOYSA-N
XLogP1.64
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680397
[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine
CID 62244610
[4-nitro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 103502418
[2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-nitrophenyl]hydrazine
CID 83221769
[2-[(4,4-dimethylazepan-1-yl)methyl]-4-nitrophenyl]hydrazine
CID 65281765
[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-nitrophenyl]hydrazine
CID 62245888
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512782
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379
N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,1-dimethylpiperidin-3-amine
CID 62546828
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81465341
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one?
The IUPAC name of 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one (CID 104680423) is 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one.
What is the SMILES notation for 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one?
The canonical SMILES for 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one is CC1CCCN(Cc2cc([N+](=O)[O-])ccc2NN)C1=O.
What is the InChIKey of 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one?
The InChIKey is LIBPXINXGYXWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9-3-2-6-16(13(9)18)8-10-7-11(17(19)20)4-5-12(10)15-14/h4-5,7,9,15H,2-3,6,8,14H2,1H3.
What are the key properties of 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one?
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one has a molecular weight of 278.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one is sourced from PubChem (CID 104680423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).