bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate

C23H20N2O7 — CID 175112896

IUPACbis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate
SMILESCC(C)(C#Cc1ccc([N+](=O)[O-])cc1)OC(=O)OC(C)(C)C#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O7/c1-22(2,15-13-17-5-9-19(10-6-17)24(27)28)31-21(26)32-23(3,4)16-14-18-7-11-20(12-8-18)25(29)30/h5-12H,1-4H3
InChIKeyDIMTYIBMWKRUEE-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.62
Rot. Bonds4

About bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate

bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate (PubChem CID 175112896) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate.

Molecular Properties

Compound Namebis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate
PubChem CID175112896
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Namebis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate
SMILESCC(C)(C#Cc1ccc([N+](=O)[O-])cc1)OC(=O)OC(C)(C)C#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O7/c1-22(2,15-13-17-5-9-19(10-6-17)24(27)28)31-21(26)32-23(3,4)16-14-18-7-11-20(12-8-18)25(29)30/h5-12H,1-4H3
InChIKeyDIMTYIBMWKRUEE-UHFFFAOYSA-N
XLogP4.62
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene
CID 154630230
tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate
CID 162513420
bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate
CID 175106539
[(2S)-4-(4-nitrophenyl)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-yn-2-yl] acetate
CID 11652821
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one
CID 132576096
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
(4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate
CID 154710639
4-(4-nitrophenyl)but-3-ynoic acid
CID 91875083
1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene
CID 102488625

Frequently Asked Questions

What is the IUPAC name of bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate?
The IUPAC name of bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate (CID 175112896) is bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate.
What is the SMILES notation for bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate?
The canonical SMILES for bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate is CC(C)(C#Cc1ccc([N+](=O)[O-])cc1)OC(=O)OC(C)(C)C#Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate?
The InChIKey is DIMTYIBMWKRUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7/c1-22(2,15-13-17-5-9-19(10-6-17)24(27)28)31-21(26)32-23(3,4)16-14-18-7-11-20(12-8-18)25(29)30/h5-12H,1-4H3.
What are the key properties of bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate?
bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate has a molecular weight of 436.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate is sourced from PubChem (CID 175112896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).