diethyl 2-methyl-2-nitropentanedioate

C10H17NO6 — CID 10060515

IUPACdiethyl 2-methyl-2-nitropentanedioate
SMILESCCOC(=O)CCC(C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H17NO6/c1-4-16-8(12)6-7-10(3,11(14)15)9(13)17-5-2/h4-7H2,1-3H3
InChIKeyIFDYQDCFPXXKHD-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.93
Rot. Bonds7

About diethyl 2-methyl-2-nitropentanedioate

diethyl 2-methyl-2-nitropentanedioate (PubChem CID 10060515) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is diethyl 2-methyl-2-nitropentanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-nitropentanedioate
PubChem CID10060515
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Namediethyl 2-methyl-2-nitropentanedioate
SMILESCCOC(=O)CCC(C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H17NO6/c1-4-16-8(12)6-7-10(3,11(14)15)9(13)17-5-2/h4-7H2,1-3H3
InChIKeyIFDYQDCFPXXKHD-UHFFFAOYSA-N
XLogP0.93
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.93
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

tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
ethyl 4,4-dihydroxypentanoate
CID 123268886
diethyl 2,2-dibromopentanedioate
CID 54436079
ethyl 4,4-diethoxypentanoate
CID 523027
diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate
CID 13172866
diethyl (2R)-2-acetyl-2-aminopentanedioate
CID 139979489
ethyl 4-hydroperoxy-4-hydroxypentanoate
CID 12522765
ethyl 4-acetyl-6-methyl-6-nitroheptanoate
CID 159715887
diethyl 4,4-dimethylnonanedioate
CID 71397840
ethyl 2,2-dinitro-2-nitrosoacetate
CID 23279719
ethyl 4-(ethylamino)-4-methylpentanoate
CID 89155983
diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate
CID 10713464

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-nitropentanedioate?
The IUPAC name of diethyl 2-methyl-2-nitropentanedioate (CID 10060515) is diethyl 2-methyl-2-nitropentanedioate.
What is the SMILES notation for diethyl 2-methyl-2-nitropentanedioate?
The canonical SMILES for diethyl 2-methyl-2-nitropentanedioate is CCOC(=O)CCC(C)(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of diethyl 2-methyl-2-nitropentanedioate?
The InChIKey is IFDYQDCFPXXKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6/c1-4-16-8(12)6-7-10(3,11(14)15)9(13)17-5-2/h4-7H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-nitropentanedioate?
diethyl 2-methyl-2-nitropentanedioate has a molecular weight of 247.25 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-nitropentanedioate is sourced from PubChem (CID 10060515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).