methyl 3,5-dinitro-4-phenoxybenzoate

C14H10N2O7 — CID 54552579

IUPACmethyl 3,5-dinitro-4-phenoxybenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O7/c1-22-14(17)9-7-11(15(18)19)13(12(8-9)16(20)21)23-10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyZKYCAYQUHKVHIR-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.08
Rot. Bonds5

About methyl 3,5-dinitro-4-phenoxybenzoate

methyl 3,5-dinitro-4-phenoxybenzoate (PubChem CID 54552579) has the molecular formula C14H10N2O7 and a molecular weight of 318.24 g/mol. Its IUPAC name is methyl 3,5-dinitro-4-phenoxybenzoate.

Molecular Properties

Compound Namemethyl 3,5-dinitro-4-phenoxybenzoate
PubChem CID54552579
Molecular FormulaC14H10N2O7
Molecular Weight318.24 g/mol
Exact Mass318.05
IUPAC Namemethyl 3,5-dinitro-4-phenoxybenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O7/c1-22-14(17)9-7-11(15(18)19)13(12(8-9)16(20)21)23-10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyZKYCAYQUHKVHIR-UHFFFAOYSA-N
XLogP3.08
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.08
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

methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
5-acetyl-3-nitro-2-phenoxybenzenesulfonamide
CID 90124633
methyl 4-nitro-1H-indazole-6-carboxylate
CID 24728064
methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate
CID 11060294
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
(2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid
CID 101356543
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
methyl 4-(furan-2-yl)-3,5-dinitrobenzoate
CID 168528509
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dinitro-4-phenoxybenzoate?
The IUPAC name of methyl 3,5-dinitro-4-phenoxybenzoate (CID 54552579) is methyl 3,5-dinitro-4-phenoxybenzoate.
What is the SMILES notation for methyl 3,5-dinitro-4-phenoxybenzoate?
The canonical SMILES for methyl 3,5-dinitro-4-phenoxybenzoate is COC(=O)c1cc([N+](=O)[O-])c(Oc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3,5-dinitro-4-phenoxybenzoate?
The InChIKey is ZKYCAYQUHKVHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O7/c1-22-14(17)9-7-11(15(18)19)13(12(8-9)16(20)21)23-10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of methyl 3,5-dinitro-4-phenoxybenzoate?
methyl 3,5-dinitro-4-phenoxybenzoate has a molecular weight of 318.24 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dinitro-4-phenoxybenzoate is sourced from PubChem (CID 54552579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).