ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate

C16H21N3O8 — CID 6420689

IUPACditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O8/c1-15(2,3)26-13(20)11(14(21)27-16(4,5)6)12-10(19(24)25)7-9(8-17-12)18(22)23/h7-8,11H,1-6H3
InChIKeyZTNGTBDPAZPJRX-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.66
Rot. Bonds5

About ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate

ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate (PubChem CID 6420689) has the molecular formula C16H21N3O8 and a molecular weight of 383.36 g/mol. Its IUPAC name is ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate
PubChem CID6420689
Molecular FormulaC16H21N3O8
Molecular Weight383.36 g/mol
Exact Mass383.13
IUPAC Nameditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O8/c1-15(2,3)26-13(20)11(14(21)27-16(4,5)6)12-10(19(24)25)7-9(8-17-12)18(22)23/h7-8,11H,1-6H3
InChIKeyZTNGTBDPAZPJRX-UHFFFAOYSA-N
XLogP2.66
TPSA151.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(3,5-dinitro-2-pyridinyl)-ethoxymethanol
CID 10847791
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate
CID 86314184
tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate
CID 125116620
2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 176883954
tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate
CID 133452177
tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine
CID 161489712
3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
CID 171586563
tert-butyl 3-nitro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 25260226
tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate
CID 66339011
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate
CID 23370017

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate?
The IUPAC name of ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate (CID 6420689) is ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate?
The canonical SMILES for ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate?
The InChIKey is ZTNGTBDPAZPJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O8/c1-15(2,3)26-13(20)11(14(21)27-16(4,5)6)12-10(19(24)25)7-9(8-17-12)18(22)23/h7-8,11H,1-6H3.
What are the key properties of ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate?
ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate has a molecular weight of 383.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate is sourced from PubChem (CID 6420689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).