(2,4-dinitrophenyl)-piperidin-1-ylmethanone

C12H13N3O5 — CID 3096145

IUPAC(2,4-dinitrophenyl)-piperidin-1-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C12H13N3O5/c16-12(13-6-2-1-3-7-13)10-5-4-9(14(17)18)8-11(10)15(19)20/h4-5,8H,1-3,6-7H2
InChIKeyBGFJBFFMFMSGJJ-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.13
Rot. Bonds3

About (2,4-dinitrophenyl)-piperidin-1-ylmethanone

(2,4-dinitrophenyl)-piperidin-1-ylmethanone (PubChem CID 3096145) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is (2,4-dinitrophenyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(2,4-dinitrophenyl)-piperidin-1-ylmethanone
PubChem CID3096145
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name(2,4-dinitrophenyl)-piperidin-1-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C12H13N3O5/c16-12(13-6-2-1-3-7-13)10-5-4-9(14(17)18)8-11(10)15(19)20/h4-5,8H,1-3,6-7H2
InChIKeyBGFJBFFMFMSGJJ-UHFFFAOYSA-N
XLogP2.13
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Morpholino(4-nitrophenyl)methanone
CID 220838
1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
2-nitro-N-(2-phenylethyl)benzamide
CID 720792
N,N-Dimethyl-4-nitro-benzamide
CID 138975
4-Nitro-2-(2-phenylacetamido)benzamide
CID 44414909
N,N-Dimethyl-2,4,6-trinitrobenzamide
CID 541760
(4-Methylpiperazin-1-yl)(2-nitrophenyl)methanone
CID 686511
(4-Nitrophenyl)[4-(propan-2-yl)piperazin-1-yl]methanone
CID 764416
1-(4-Nitrobenzoyl)piperidine
CID 225468
(4-Nitrophenyl)(pyrrolidin-1-yl)methanone
CID 386112
(3-Methyl-4-nitrophenyl)(morpholin-4-yl)methanone
CID 777806
4-Dimethylamino-2-nitrobenzaldehyde
CID 291352

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)-piperidin-1-ylmethanone?
The IUPAC name of (2,4-dinitrophenyl)-piperidin-1-ylmethanone (CID 3096145) is (2,4-dinitrophenyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (2,4-dinitrophenyl)-piperidin-1-ylmethanone?
The canonical SMILES for (2,4-dinitrophenyl)-piperidin-1-ylmethanone is O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of (2,4-dinitrophenyl)-piperidin-1-ylmethanone?
The InChIKey is BGFJBFFMFMSGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-12(13-6-2-1-3-7-13)10-5-4-9(14(17)18)8-11(10)15(19)20/h4-5,8H,1-3,6-7H2.
What are the key properties of (2,4-dinitrophenyl)-piperidin-1-ylmethanone?
(2,4-dinitrophenyl)-piperidin-1-ylmethanone has a molecular weight of 279.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 3096145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).