propyl 2-(4-nitrobenzoyl)oxybenzoate

C17H15NO6 — CID 2170906

IUPACpropyl 2-(4-nitrobenzoyl)oxybenzoate
SMILESCCCOC(=O)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO6/c1-2-11-23-17(20)14-5-3-4-6-15(14)24-16(19)12-7-9-13(10-8-12)18(21)22/h3-10H,2,11H2,1H3
InChIKeyMQFQPRDRYILYCH-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.38
Rot. Bonds6

About propyl 2-(4-nitrobenzoyl)oxybenzoate

propyl 2-(4-nitrobenzoyl)oxybenzoate (PubChem CID 2170906) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is propyl 2-(4-nitrobenzoyl)oxybenzoate.

Molecular Properties

Compound Namepropyl 2-(4-nitrobenzoyl)oxybenzoate
PubChem CID2170906
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Namepropyl 2-(4-nitrobenzoyl)oxybenzoate
SMILESCCCOC(=O)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO6/c1-2-11-23-17(20)14-5-3-4-6-15(14)24-16(19)12-7-9-13(10-8-12)18(21)22/h3-10H,2,11H2,1H3
InChIKeyMQFQPRDRYILYCH-UHFFFAOYSA-N
XLogP3.38
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
CID 19645428
ethyl 2-(4-propoxybenzoyl)oxybenzoate
CID 23011682
4-(2-ethoxycarbonylphenoxy)carbonylbenzoate
CID 18428931
(2-bromophenyl) 4-nitrobenzoate
CID 7733538
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
(4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate
CID 160736734
2-butoxyethyl 4-nitrobenzoate
CID 3018330
carbonic acid;propyl 2-propoxybenzoate
CID 69345278
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4-nitrobenzoyl)oxybenzoate?
The IUPAC name of propyl 2-(4-nitrobenzoyl)oxybenzoate (CID 2170906) is propyl 2-(4-nitrobenzoyl)oxybenzoate.
What is the SMILES notation for propyl 2-(4-nitrobenzoyl)oxybenzoate?
The canonical SMILES for propyl 2-(4-nitrobenzoyl)oxybenzoate is CCCOC(=O)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propyl 2-(4-nitrobenzoyl)oxybenzoate?
The InChIKey is MQFQPRDRYILYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-2-11-23-17(20)14-5-3-4-6-15(14)24-16(19)12-7-9-13(10-8-12)18(21)22/h3-10H,2,11H2,1H3.
What are the key properties of propyl 2-(4-nitrobenzoyl)oxybenzoate?
propyl 2-(4-nitrobenzoyl)oxybenzoate has a molecular weight of 329.31 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-nitrobenzoyl)oxybenzoate is sourced from PubChem (CID 2170906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).