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

C13H15N3O6 — CID 58710918

IUPAC(2,4-dinitrophenyl)methyl piperidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C13H15N3O6/c17-13(14-6-2-1-3-7-14)22-9-10-4-5-11(15(18)19)8-12(10)16(20)21/h4-5,8H,1-3,6-7,9H2
InChIKeyUHCPCBRSMPWBBI-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.63
Rot. Bonds4

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

(2,4-dinitrophenyl)methyl piperidine-1-carboxylate (PubChem CID 58710918) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is (2,4-dinitrophenyl)methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name(2,4-dinitrophenyl)methyl piperidine-1-carboxylate
PubChem CID58710918
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name(2,4-dinitrophenyl)methyl piperidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C13H15N3O6/c17-13(14-6-2-1-3-7-14)22-9-10-4-5-11(15(18)19)8-12(10)16(20)21/h4-5,8H,1-3,6-7,9H2
InChIKeyUHCPCBRSMPWBBI-UHFFFAOYSA-N
XLogP2.63
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.63
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

(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(2,4-dinitrophenyl) piperidine-1-carboxylate
CID 130386205
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
[2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate
CID 67916826
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368
1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 169178183
(2R)-2-[(2,4-dinitrophenyl)methoxy]propanoic acid
CID 104875714
2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 4631761
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+)
CID 10372757
(2,4-dinitrophenyl)methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
CID 22763898
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)methyl piperidine-1-carboxylate?
The IUPAC name of (2,4-dinitrophenyl)methyl piperidine-1-carboxylate (CID 58710918) is (2,4-dinitrophenyl)methyl piperidine-1-carboxylate.
What is the SMILES notation for (2,4-dinitrophenyl)methyl piperidine-1-carboxylate?
The canonical SMILES for (2,4-dinitrophenyl)methyl piperidine-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of (2,4-dinitrophenyl)methyl piperidine-1-carboxylate?
The InChIKey is UHCPCBRSMPWBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c17-13(14-6-2-1-3-7-14)22-9-10-4-5-11(15(18)19)8-12(10)16(20)21/h4-5,8H,1-3,6-7,9H2.
What are the key properties of (2,4-dinitrophenyl)methyl piperidine-1-carboxylate?
(2,4-dinitrophenyl)methyl piperidine-1-carboxylate has a molecular weight of 309.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)methyl piperidine-1-carboxylate is sourced from PubChem (CID 58710918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).