piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate

C12H15N5O8 — CID 139061033

IUPACpiperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate
SMILESNC(=O)C1CC[NH2+]CC1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C6H12N2O/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;7-6(9)5-1-3-8-4-2-5/h1-2,10H;5,8H,1-4H2,(H2,7,9)
InChIKeyHTSQQSYBDTYEGI-UHFFFAOYSA-N
MW357.28 g/mol
LogP-1.07
Rot. Bonds4

About piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate

piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate (PubChem CID 139061033) has the molecular formula C12H15N5O8 and a molecular weight of 357.28 g/mol. Its IUPAC name is piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate.

Molecular Properties

Compound Namepiperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate
PubChem CID139061033
Molecular FormulaC12H15N5O8
Molecular Weight357.28 g/mol
Exact Mass357.09
IUPAC Namepiperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate
SMILESNC(=O)C1CC[NH2+]CC1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C6H12N2O/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;7-6(9)5-1-3-8-4-2-5/h1-2,10H;5,8H,1-4H2,(H2,7,9)
InChIKeyHTSQQSYBDTYEGI-UHFFFAOYSA-N
XLogP-1.07
TPSA212.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate?
The IUPAC name of piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate (CID 139061033) is piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate.
What is the SMILES notation for piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate?
The canonical SMILES for piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate is NC(=O)C1CC[NH2+]CC1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate?
The InChIKey is HTSQQSYBDTYEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.C6H12N2O/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;7-6(9)5-1-3-8-4-2-5/h1-2,10H;5,8H,1-4H2,(H2,7,9).
What are the key properties of piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate?
piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate has a molecular weight of 357.28 g/mol, XLogP of -1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate is sourced from PubChem (CID 139061033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).