(1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate

C15H21NO7 — CID 71315983

IUPAC(1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate
SMILESCCOC(OCC)C(C)(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21NO7/c1-5-20-13(21-6-2)15(3,4)23-14(17)22-12-9-7-11(8-10-12)16(18)19/h7-10,13H,5-6H2,1-4H3
InChIKeyRJQOVDVGEWOCIA-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.29
Rot. Bonds8

About (1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate

(1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate (PubChem CID 71315983) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is (1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate
PubChem CID71315983
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate
SMILESCCOC(OCC)C(C)(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21NO7/c1-5-20-13(21-6-2)15(3,4)23-14(17)22-12-9-7-11(8-10-12)16(18)19/h7-10,13H,5-6H2,1-4H3
InChIKeyRJQOVDVGEWOCIA-UHFFFAOYSA-N
XLogP3.29
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
[4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate
CID 174178879
[3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate
CID 130394501
[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate
CID 54541945
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374

Frequently Asked Questions

What is the IUPAC name of (1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate?
The IUPAC name of (1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate (CID 71315983) is (1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate.
What is the SMILES notation for (1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate?
The canonical SMILES for (1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate is CCOC(OCC)C(C)(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate?
The InChIKey is RJQOVDVGEWOCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO7/c1-5-20-13(21-6-2)15(3,4)23-14(17)22-12-9-7-11(8-10-12)16(18)19/h7-10,13H,5-6H2,1-4H3.
What are the key properties of (1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate?
(1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate has a molecular weight of 327.33 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate is sourced from PubChem (CID 71315983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).