bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate

C25H24N2O13 — CID 169274255

IUPACbis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate
SMILESCC1COC(=O)OC1Cc1cc([N+](=O)[O-])ccc1OC(=O)Oc1ccc([N+](=O)[O-])cc1CC1OC(=O)OCC1C
InChIInChI=1S/C25H24N2O13/c1-13-11-35-23(28)39-21(13)9-15-7-17(26(31)32)3-5-19(15)37-25(30)38-20-6-4-18(27(33)34)8-16(20)10-22-14(2)12-36-24(29)40-22/h3-8,13-14,21-22H,9-12H2,1-2H3
InChIKeyZLGOQBFDJKPBNK-UHFFFAOYSA-N
MW560.47 g/mol
LogP4.51
Rot. Bonds8

About bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate

bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate (PubChem CID 169274255) has the molecular formula C25H24N2O13 and a molecular weight of 560.47 g/mol. Its IUPAC name is bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate
PubChem CID169274255
Molecular FormulaC25H24N2O13
Molecular Weight560.47 g/mol
Exact Mass560.13
IUPAC Namebis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate
SMILESCC1COC(=O)OC1Cc1cc([N+](=O)[O-])ccc1OC(=O)Oc1ccc([N+](=O)[O-])cc1CC1OC(=O)OCC1C
InChIInChI=1S/C25H24N2O13/c1-13-11-35-23(28)39-21(13)9-15-7-17(26(31)32)3-5-19(15)37-25(30)38-20-6-4-18(27(33)34)8-16(20)10-22-14(2)12-36-24(29)40-22/h3-8,13-14,21-22H,9-12H2,1-2H3
InChIKeyZLGOQBFDJKPBNK-UHFFFAOYSA-N
XLogP4.51
TPSA192.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate
CID 166059479
bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate
CID 162350988
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate
CID 164884062
[2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate
CID 140985054
bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate
CID 141323190
bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
CID 141265764
[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate
CID 69331195
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835

Frequently Asked Questions

What is the IUPAC name of bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate?
The IUPAC name of bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate (CID 169274255) is bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate?
The canonical SMILES for bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate is CC1COC(=O)OC1Cc1cc([N+](=O)[O-])ccc1OC(=O)Oc1ccc([N+](=O)[O-])cc1CC1OC(=O)OCC1C.
What is the InChIKey of bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate?
The InChIKey is ZLGOQBFDJKPBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O13/c1-13-11-35-23(28)39-21(13)9-15-7-17(26(31)32)3-5-19(15)37-25(30)38-20-6-4-18(27(33)34)8-16(20)10-22-14(2)12-36-24(29)40-22/h3-8,13-14,21-22H,9-12H2,1-2H3.
What are the key properties of bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate?
bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate has a molecular weight of 560.47 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate is sourced from PubChem (CID 169274255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).