bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate

C27H32N2O7 — CID 156689882

IUPACbis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate
SMILESCCCC1(C(OC(=O)OC(c2ccc([N+](=O)[O-])cc2)C2(CCC)CC2)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H32N2O7/c1-3-13-26(15-16-26)23(19-5-9-21(10-6-19)28(31)32)35-25(30)36-24(27(14-4-2)17-18-27)20-7-11-22(12-8-20)29(33)34/h5-12,23-24H,3-4,13-18H2,1-2H3
InChIKeyUCSWELQDJVIFKW-UHFFFAOYSA-N
MW496.56 g/mol
LogP7.60
Rot. Bonds12

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

bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate (PubChem CID 156689882) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate.

Molecular Properties

Compound Namebis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate
PubChem CID156689882
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Namebis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate
SMILESCCCC1(C(OC(=O)OC(c2ccc([N+](=O)[O-])cc2)C2(CCC)CC2)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H32N2O7/c1-3-13-26(15-16-26)23(19-5-9-21(10-6-19)28(31)32)35-25(30)36-24(27(14-4-2)17-18-27)20-7-11-22(12-8-20)29(33)34/h5-12,23-24H,3-4,13-18H2,1-2H3
InChIKeyUCSWELQDJVIFKW-UHFFFAOYSA-N
XLogP7.60
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 57.60
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'}

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Related Compounds

tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate
CID 87357989
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
propan-2-yl 2-(4-nitrophenyl)butanoate
CID 70365783
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103

Frequently Asked Questions

What is the IUPAC name of bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate?
The IUPAC name of bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate (CID 156689882) is bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate.
What is the SMILES notation for bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate?
The canonical SMILES for bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate is CCCC1(C(OC(=O)OC(c2ccc([N+](=O)[O-])cc2)C2(CCC)CC2)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate?
The InChIKey is UCSWELQDJVIFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-3-13-26(15-16-26)23(19-5-9-21(10-6-19)28(31)32)35-25(30)36-24(27(14-4-2)17-18-27)20-7-11-22(12-8-20)29(33)34/h5-12,23-24H,3-4,13-18H2,1-2H3.
What are the key properties of bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate?
bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate has a molecular weight of 496.56 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate is sourced from PubChem (CID 156689882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).