2,4-dinitro-6-(piperidine-1-carbonyl)phenolate

C12H12N3O6- — CID 7038377

IUPAC2,4-dinitro-6-(piperidine-1-carbonyl)phenolate
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])N1CCCCC1
InChIInChI=1S/C12H13N3O6/c16-11-9(12(17)13-4-2-1-3-5-13)6-8(14(18)19)7-10(11)15(20)21/h6-7,16H,1-5H2/p-1
InChIKeyYZSRNGHESVCCEX-UHFFFAOYSA-M
MW294.24 g/mol
LogP1.20
Rot. Bonds3

About 2,4-dinitro-6-(piperidine-1-carbonyl)phenolate

2,4-dinitro-6-(piperidine-1-carbonyl)phenolate (PubChem CID 7038377) has the molecular formula C12H12N3O6- and a molecular weight of 294.24 g/mol. Its IUPAC name is 2,4-dinitro-6-(piperidine-1-carbonyl)phenolate.

Molecular Properties

Compound Name2,4-dinitro-6-(piperidine-1-carbonyl)phenolate
PubChem CID7038377
Molecular FormulaC12H12N3O6-
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name2,4-dinitro-6-(piperidine-1-carbonyl)phenolate
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])N1CCCCC1
InChIInChI=1S/C12H13N3O6/c16-11-9(12(17)13-4-2-1-3-5-13)6-8(14(18)19)7-10(11)15(20)21/h6-7,16H,1-5H2/p-1
InChIKeyYZSRNGHESVCCEX-UHFFFAOYSA-M
XLogP1.20
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 51.20
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

azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone
CID 3642904
1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
CID 71337810
(2-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236217
(2-amino-5-nitro-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 13063489
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103732324
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-6-(piperidine-1-carbonyl)phenolate?
The IUPAC name of 2,4-dinitro-6-(piperidine-1-carbonyl)phenolate (CID 7038377) is 2,4-dinitro-6-(piperidine-1-carbonyl)phenolate.
What is the SMILES notation for 2,4-dinitro-6-(piperidine-1-carbonyl)phenolate?
The canonical SMILES for 2,4-dinitro-6-(piperidine-1-carbonyl)phenolate is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])N1CCCCC1.
What is the InChIKey of 2,4-dinitro-6-(piperidine-1-carbonyl)phenolate?
The InChIKey is YZSRNGHESVCCEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O6/c16-11-9(12(17)13-4-2-1-3-5-13)6-8(14(18)19)7-10(11)15(20)21/h6-7,16H,1-5H2/p-1.
What are the key properties of 2,4-dinitro-6-(piperidine-1-carbonyl)phenolate?
2,4-dinitro-6-(piperidine-1-carbonyl)phenolate has a molecular weight of 294.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-6-(piperidine-1-carbonyl)phenolate is sourced from PubChem (CID 7038377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).