diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate

C11H17N5O12 — CID 134985224

IUPACdiethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate
SMILESCCOC(=O)CCC(C(=O)OCC)N(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H17N5O12/c1-3-27-9(17)6-5-8(10(18)28-4-2)12(16(25)26)7-11(13(19)20,14(21)22)15(23)24/h8H,3-7H2,1-2H3
InChIKeyHLYHVDPTTBNUEY-UHFFFAOYSA-N
MW411.28 g/mol
LogP-0.76
Rot. Bonds13

About diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate

diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate (PubChem CID 134985224) has the molecular formula C11H17N5O12 and a molecular weight of 411.28 g/mol. Its IUPAC name is diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate
PubChem CID134985224
Molecular FormulaC11H17N5O12
Molecular Weight411.28 g/mol
Exact Mass411.09
IUPAC Namediethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate
SMILESCCOC(=O)CCC(C(=O)OCC)N(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H17N5O12/c1-3-27-9(17)6-5-8(10(18)28-4-2)12(16(25)26)7-11(13(19)20,14(21)22)15(23)24/h8H,3-7H2,1-2H3
InChIKeyHLYHVDPTTBNUEY-UHFFFAOYSA-N
XLogP-0.76
TPSA228.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-acetyl-6-methyl-6-nitroheptanoate
CID 159715887
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CID 139389059
diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate
CID 162410505
diethyl (2S)-2-methylpentanedioate
CID 89120789
diethyl 2-methyl-2-nitropentanedioate
CID 10060515
4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 58703850
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
diethyl 4-iodoheptanedioate
CID 102577942
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate?
The IUPAC name of diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate (CID 134985224) is diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate.
What is the SMILES notation for diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate?
The canonical SMILES for diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate is CCOC(=O)CCC(C(=O)OCC)N(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate?
The InChIKey is HLYHVDPTTBNUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O12/c1-3-27-9(17)6-5-8(10(18)28-4-2)12(16(25)26)7-11(13(19)20,14(21)22)15(23)24/h8H,3-7H2,1-2H3.
What are the key properties of diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate?
diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate has a molecular weight of 411.28 g/mol, XLogP of -0.76, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[nitro(2,2,2-trinitroethyl)amino]pentanedioate is sourced from PubChem (CID 134985224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).