1,3-dimethyl 5-[4-(methoxycarbonyl)-2-nitrophenoxy]benzene-1,3-dicarboxylate

• ChemBase ID: 137135
• Molecular Formular: C18H15NO9
• Molecular Mass: 389.313
• Monoisotopic Mass: 389.07468107
• SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])Oc1cc(cc(c1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])Oc1cc(cc(c1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C18H15NO9/c1-25-16(20)10-4-5-15(14(9-10)19(23)24)28-13-7-11(17(21)26-2)6-12(8-13)18(22)27-3/h4-9H,1-3H3
• InChIKey: NZUIFJUDFWPJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-[4-(methoxycarbonyl)-2-nitrophenoxy]benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-[4-(methoxycarbonyl)-2-nitrophenoxy]benzene-1,3-dicarboxylate
• Synonyms: Dimethyl 5-[4-(methoxycarbonyl)-2-nitrophenoxy]isophthalate; 5-[4-(甲氧羰基)-2-硝基苯氧基]间苯二甲酸二甲酯

Database IDs

• CAS Number: 100596-39-2
• MDL Number: MFCD00134364
• PubChem SID: 162231400
• PubChem CID: 1270793

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.423948
• LogD (pH = 7.4): 3.423948
• Log P: 3.423948
• Molar Refractivity: 95.6994 cm^3
• Polarizability: 35.981674 Å^3
• Polar Surface Area: 133.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CZ4307500
• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C18H15NO9