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

C13H17N3O3 — CID 104680397

IUPAC1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(Cc2cc([N+](=O)[O-])ccc2N)C1=O
InChIInChI=1S/C13H17N3O3/c1-9-3-2-6-15(13(9)17)8-10-7-11(16(18)19)4-5-12(10)14/h4-5,7,9H,2-3,6,8,14H2,1H3
InChIKeyPNWDZUJNWVHKQR-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.94
Rot. Bonds3

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

1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one (PubChem CID 104680397) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one.

Molecular Properties

Compound Name1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
PubChem CID104680397
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(Cc2cc([N+](=O)[O-])ccc2N)C1=O
InChIInChI=1S/C13H17N3O3/c1-9-3-2-6-15(13(9)17)8-10-7-11(16(18)19)4-5-12(10)14/h4-5,7,9H,2-3,6,8,14H2,1H3
InChIKeyPNWDZUJNWVHKQR-UHFFFAOYSA-N
XLogP1.94
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680423
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62332198
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline
CID 62184628
1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512707
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-nitroaniline
CID 79932525
1-[[2-(aminomethyl)phenyl]methyl]-3-methylpiperidin-2-one
CID 104679826
ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62182448
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62478851
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one?
The IUPAC name of 1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one (CID 104680397) is 1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one.
What is the SMILES notation for 1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one?
The canonical SMILES for 1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one is CC1CCCN(Cc2cc([N+](=O)[O-])ccc2N)C1=O.
What is the InChIKey of 1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one?
The InChIKey is PNWDZUJNWVHKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-3-2-6-15(13(9)17)8-10-7-11(16(18)19)4-5-12(10)14/h4-5,7,9H,2-3,6,8,14H2,1H3.
What are the key properties of 1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one?
1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one has a molecular weight of 263.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one is sourced from PubChem (CID 104680397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).