methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate

C17H15NO6 — CID 135023690

IUPACmethyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1-c1ccc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C17H15NO6/c1-10-4-6-12(14(8-10)16(19)23-2)13-7-5-11(18(21)22)9-15(13)17(20)24-3/h4-9H,1-3H3
InChIKeyKAECAXYDXMONHA-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.14
Rot. Bonds4

About methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate

methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate (PubChem CID 135023690) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate
PubChem CID135023690
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Namemethyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1-c1ccc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C17H15NO6/c1-10-4-6-12(14(8-10)16(19)23-2)13-7-5-11(18(21)22)9-15(13)17(20)24-3/h4-9H,1-3H3
InChIKeyKAECAXYDXMONHA-UHFFFAOYSA-N
XLogP3.14
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.14
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'}

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Related Compounds

1,2-Benzenedicarboxylic acid, 4-nitro-, 1,2-dimethyl ester
CID 69119
3,5-Dinitro-benzoic acid benzyl ester
CID 517855
Dimethyl 5-nitroisophthalate
CID 83316
Dimethyl nitroterephthalate
CID 21364
3-(Methoxycarbonyl)-5-nitrophenylboronic Acid (contains varying amounts of Anhydride)
CID 2773492
Naphthalic anhydride, 3-nitro-
CID 18194
Benzyl alcohol, p-nitro-, benzoate
CID 97533
Methyl 3-methyl-4-nitrobenzoate
CID 260927
2-Methyl-5-nitrobenzoic acid
CID 519683
3-Nitro-1-naphthoic acid
CID 230772
Methyl 3-nitrobenzoate
CID 69260
Ethyl 3-nitrobenzoate
CID 69261

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate?
The IUPAC name of methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate (CID 135023690) is methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate?
The canonical SMILES for methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate is COC(=O)c1cc(C)ccc1-c1ccc([N+](=O)[O-])cc1C(=O)OC.
What is the InChIKey of methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate?
The InChIKey is KAECAXYDXMONHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-10-4-6-12(14(8-10)16(19)23-2)13-7-5-11(18(21)22)9-15(13)17(20)24-3/h4-9H,1-3H3.
What are the key properties of methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate?
methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate has a molecular weight of 329.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate is sourced from PubChem (CID 135023690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).