(2,4-dinitrophenyl) piperidine-1-carboxylate

C12H13N3O6 — CID 130386205

IUPAC(2,4-dinitrophenyl) piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C12H13N3O6/c16-12(13-6-2-1-3-7-13)21-11-5-4-9(14(17)18)8-10(11)15(19)20/h4-5,8H,1-3,6-7H2
InChIKeyHHWWAEKUJANGHU-UHFFFAOYSA-N
MW295.25 g/mol
LogP2.49
Rot. Bonds3

About (2,4-dinitrophenyl) piperidine-1-carboxylate

(2,4-dinitrophenyl) piperidine-1-carboxylate (PubChem CID 130386205) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is (2,4-dinitrophenyl) piperidine-1-carboxylate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) piperidine-1-carboxylate
PubChem CID130386205
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name(2,4-dinitrophenyl) piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C12H13N3O6/c16-12(13-6-2-1-3-7-13)21-11-5-4-9(14(17)18)8-10(11)15(19)20/h4-5,8H,1-3,6-7H2
InChIKeyHHWWAEKUJANGHU-UHFFFAOYSA-N
XLogP2.49
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2,4-dinitrophenyl)methyl piperidine-1-carboxylate
CID 58710918
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
(2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate
CID 15788336
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
(2-nitrophenyl) morpholine-4-carboxylate
CID 895649
N-(2-methoxy-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 47191407
(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate
CID 9112818

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl) piperidine-1-carboxylate?
The IUPAC name of (2,4-dinitrophenyl) piperidine-1-carboxylate (CID 130386205) is (2,4-dinitrophenyl) piperidine-1-carboxylate.
What is the SMILES notation for (2,4-dinitrophenyl) piperidine-1-carboxylate?
The canonical SMILES for (2,4-dinitrophenyl) piperidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of (2,4-dinitrophenyl) piperidine-1-carboxylate?
The InChIKey is HHWWAEKUJANGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c16-12(13-6-2-1-3-7-13)21-11-5-4-9(14(17)18)8-10(11)15(19)20/h4-5,8H,1-3,6-7H2.
What are the key properties of (2,4-dinitrophenyl) piperidine-1-carboxylate?
(2,4-dinitrophenyl) piperidine-1-carboxylate has a molecular weight of 295.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) piperidine-1-carboxylate is sourced from PubChem (CID 130386205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).