(4-propylphenyl) 4-methyl-3,5-dinitrobenzoate

C17H16N2O6 — CID 19174947

IUPAC(4-propylphenyl) 4-methyl-3,5-dinitrobenzoate
SMILESCCCc1ccc(OC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O6/c1-3-4-12-5-7-14(8-6-12)25-17(20)13-9-15(18(21)22)11(2)16(10-13)19(23)24/h5-10H,3-4H2,1-2H3
InChIKeyNIJSVVASCJHGIR-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.98
Rot. Bonds6

About (4-propylphenyl) 4-methyl-3,5-dinitrobenzoate

(4-propylphenyl) 4-methyl-3,5-dinitrobenzoate (PubChem CID 19174947) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is (4-propylphenyl) 4-methyl-3,5-dinitrobenzoate.

Molecular Properties

Compound Name(4-propylphenyl) 4-methyl-3,5-dinitrobenzoate
PubChem CID19174947
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(4-propylphenyl) 4-methyl-3,5-dinitrobenzoate
SMILESCCCc1ccc(OC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O6/c1-3-4-12-5-7-14(8-6-12)25-17(20)13-9-15(18(21)22)11(2)16(10-13)19(23)24/h5-10H,3-4H2,1-2H3
InChIKeyNIJSVVASCJHGIR-UHFFFAOYSA-N
XLogP3.98
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.98
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

(4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate
CID 19181372
[4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate
CID 8867383
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
(4-propylphenyl) 4-bromobenzoate
CID 19184745
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
[4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate
CID 3992910
(4-propylphenyl) 3-fluorobenzoate
CID 19175128
(4-decylphenyl) 2,4-dinitrobenzoate
CID 4236169
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-methyl-3,5-dinitrobenzoate?
The IUPAC name of (4-propylphenyl) 4-methyl-3,5-dinitrobenzoate (CID 19174947) is (4-propylphenyl) 4-methyl-3,5-dinitrobenzoate.
What is the SMILES notation for (4-propylphenyl) 4-methyl-3,5-dinitrobenzoate?
The canonical SMILES for (4-propylphenyl) 4-methyl-3,5-dinitrobenzoate is CCCc1ccc(OC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-propylphenyl) 4-methyl-3,5-dinitrobenzoate?
The InChIKey is NIJSVVASCJHGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-3-4-12-5-7-14(8-6-12)25-17(20)13-9-15(18(21)22)11(2)16(10-13)19(23)24/h5-10H,3-4H2,1-2H3.
What are the key properties of (4-propylphenyl) 4-methyl-3,5-dinitrobenzoate?
(4-propylphenyl) 4-methyl-3,5-dinitrobenzoate has a molecular weight of 344.32 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-methyl-3,5-dinitrobenzoate is sourced from PubChem (CID 19174947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).