3,5-dinitrobenzoyl chloride;propyl benzoate

C17H15ClN2O7 — CID 174221155

IUPAC3,5-dinitrobenzoyl chloride;propyl benzoate
SMILESCCCOC(=O)c1ccccc1.O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12O2.C7H3ClN2O5/c1-2-8-12-10(11)9-6-4-3-5-7-9;8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h3-7H,2,8H2,1H3;1-3H
InChIKeyLUOLDDFJSFNGII-UHFFFAOYSA-N
MW394.77 g/mol
LogP4.14
Rot. Bonds6

About 3,5-dinitrobenzoyl chloride;propyl benzoate

3,5-dinitrobenzoyl chloride;propyl benzoate (PubChem CID 174221155) has the molecular formula C17H15ClN2O7 and a molecular weight of 394.77 g/mol. Its IUPAC name is 3,5-dinitrobenzoyl chloride;propyl benzoate.

Molecular Properties

Compound Name3,5-dinitrobenzoyl chloride;propyl benzoate
PubChem CID174221155
Molecular FormulaC17H15ClN2O7
Molecular Weight394.77 g/mol
Exact Mass394.06
IUPAC Name3,5-dinitrobenzoyl chloride;propyl benzoate
SMILESCCCOC(=O)c1ccccc1.O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12O2.C7H3ClN2O5/c1-2-8-12-10(11)9-6-4-3-5-7-9;8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h3-7H,2,8H2,1H3;1-3H
InChIKeyLUOLDDFJSFNGII-UHFFFAOYSA-N
XLogP4.14
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate
CID 91720637
propyl acetate;propyl benzoate
CID 123140515
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
1,3-dinitrobenzene;methyl benzoate
CID 174443884
(4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate
CID 160736734
propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
CID 4504807
propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906
propyl 3-nitro-4-phenoxybenzoate
CID 59878183
(111C)butyl benzoate
CID 11994383
methanol;prop-2-enoic acid;propyl benzoate
CID 141098726
propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570885
3-methylbutyl 3-nitrobenzoate
CID 14027693

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrobenzoyl chloride;propyl benzoate?
The IUPAC name of 3,5-dinitrobenzoyl chloride;propyl benzoate (CID 174221155) is 3,5-dinitrobenzoyl chloride;propyl benzoate.
What is the SMILES notation for 3,5-dinitrobenzoyl chloride;propyl benzoate?
The canonical SMILES for 3,5-dinitrobenzoyl chloride;propyl benzoate is CCCOC(=O)c1ccccc1.O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitrobenzoyl chloride;propyl benzoate?
The InChIKey is LUOLDDFJSFNGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C7H3ClN2O5/c1-2-8-12-10(11)9-6-4-3-5-7-9;8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h3-7H,2,8H2,1H3;1-3H.
What are the key properties of 3,5-dinitrobenzoyl chloride;propyl benzoate?
3,5-dinitrobenzoyl chloride;propyl benzoate has a molecular weight of 394.77 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrobenzoyl chloride;propyl benzoate is sourced from PubChem (CID 174221155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).