bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate

C27H32N2O7 — CID 155123409

IUPACbis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate
SMILESCCC1(Cc2cc(OC(=O)Oc3ccc([N+](=O)[O-])c(CC4(CC)CCC4)c3)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C27H32N2O7/c1-3-26(11-5-12-26)17-19-15-21(7-9-23(19)28(31)32)35-25(30)36-22-8-10-24(29(33)34)20(16-22)18-27(4-2)13-6-14-27/h7-10,15-16H,3-6,11-14,17-18H2,1-2H3
InChIKeyJZOYRLVVIHKSMB-UHFFFAOYSA-N
MW496.56 g/mol
LogP7.33
Rot. Bonds10

About bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate

bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate (PubChem CID 155123409) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate
PubChem CID155123409
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Namebis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate
SMILESCCC1(Cc2cc(OC(=O)Oc3ccc([N+](=O)[O-])c(CC4(CC)CCC4)c3)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C27H32N2O7/c1-3-26(11-5-12-26)17-19-15-21(7-9-23(19)28(31)32)35-25(30)36-22-8-10-24(29(33)34)20(16-22)18-27(4-2)13-6-14-27/h7-10,15-16H,3-6,11-14,17-18H2,1-2H3
InChIKeyJZOYRLVVIHKSMB-UHFFFAOYSA-N
XLogP7.33
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 57.33
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': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate
CID 162350988
methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate
CID 177186106
[1-[(5-fluoro-2-nitrophenyl)methyl]cyclobutyl]methanamine
CID 65394864
(3,4-dinitrophenyl) phenyl carbonate
CID 71371152
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline
CID 103741814
diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
CID 59504548
N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline
CID 103736861
1-[(5-fluoro-2-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196630
N-[(1-ethylcyclobutyl)methyl]-2,6-difluoro-3-nitrobenzamide
CID 103741643
4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741375
4-bromo-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741437

Frequently Asked Questions

What is the IUPAC name of bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate?
The IUPAC name of bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate (CID 155123409) is bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate?
The canonical SMILES for bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate is CCC1(Cc2cc(OC(=O)Oc3ccc([N+](=O)[O-])c(CC4(CC)CCC4)c3)ccc2[N+](=O)[O-])CCC1.
What is the InChIKey of bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate?
The InChIKey is JZOYRLVVIHKSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-3-26(11-5-12-26)17-19-15-21(7-9-23(19)28(31)32)35-25(30)36-22-8-10-24(29(33)34)20(16-22)18-27(4-2)13-6-14-27/h7-10,15-16H,3-6,11-14,17-18H2,1-2H3.
What are the key properties of bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate?
bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate has a molecular weight of 496.56 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate is sourced from PubChem (CID 155123409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).