1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one

C14H20N6O10 — CID 4913494

IUPAC1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])([N+](=O)[O-])CN1CCCCN1CC([N+](=O)[O-])([N+](=O)[O-])CCC1=O
InChIInChI=1S/C14H20N6O10/c21-11-3-5-13(17(23)24,18(25)26)9-15(11)7-1-2-8-16-10-14(19(27)28,20(29)30)6-4-12(16)22/h1-10H2
InChIKeyHZSWLACSLSQLNJ-UHFFFAOYSA-N
MW432.35 g/mol
LogP-0.49
Rot. Bonds9

About 1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one

1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one (PubChem CID 4913494) has the molecular formula C14H20N6O10 and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one.

Molecular Properties

Compound Name1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one
PubChem CID4913494
Molecular FormulaC14H20N6O10
Molecular Weight432.35 g/mol
Exact Mass432.12
IUPAC Name1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])([N+](=O)[O-])CN1CCCCN1CC([N+](=O)[O-])([N+](=O)[O-])CCC1=O
InChIInChI=1S/C14H20N6O10/c21-11-3-5-13(17(23)24,18(25)26)9-15(11)7-1-2-8-16-10-14(19(27)28,20(29)30)6-4-12(16)22/h1-10H2
InChIKeyHZSWLACSLSQLNJ-UHFFFAOYSA-N
XLogP-0.49
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxypropyl)-9-[(2R)-2-phenylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97110647
1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one
CID 59438517
5,5-dimethyl-1-[5-(methylamino)hexyl]azepan-2-one
CID 65284281
1-(6-amino-5,5-dimethylhexyl)-5,5-dimethylazepan-2-one
CID 106708430
2-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
CID 78886266
1-(2,2-dinitroethyl)pyrrolidine-2,5-dione
CID 23423957
4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid
CID 70753605
(6R)-8-(4-hydroxybenzoyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96579498
1-(22-hydroxydocosyl)pyrrolidin-2-one
CID 151557638
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
1-(4-aminobutyl)pyrrolidin-2-one;hydrochloride
CID 56604167

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one?
The IUPAC name of 1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one (CID 4913494) is 1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one.
What is the SMILES notation for 1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one?
The canonical SMILES for 1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one is O=C1CCC([N+](=O)[O-])([N+](=O)[O-])CN1CCCCN1CC([N+](=O)[O-])([N+](=O)[O-])CCC1=O.
What is the InChIKey of 1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one?
The InChIKey is HZSWLACSLSQLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O10/c21-11-3-5-13(17(23)24,18(25)26)9-15(11)7-1-2-8-16-10-14(19(27)28,20(29)30)6-4-12(16)22/h1-10H2.
What are the key properties of 1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one?
1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one has a molecular weight of 432.35 g/mol, XLogP of -0.49, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one is sourced from PubChem (CID 4913494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).