(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate

C17H15NO6 — CID 957055

IUPAC(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate
SMILESCOC(=O)c1cccc(COC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H15NO6/c1-11-6-7-14(9-15(11)18(21)22)17(20)24-10-12-4-3-5-13(8-12)16(19)23-2/h3-9H,10H2,1-2H3
InChIKeyMIGNPFYSORUDMI-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.05
Rot. Bonds5

About (3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate

(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate (PubChem CID 957055) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate
PubChem CID957055
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate
SMILESCOC(=O)c1cccc(COC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H15NO6/c1-11-6-7-14(9-15(11)18(21)22)17(20)24-10-12-4-3-5-13(8-12)16(19)23-2/h3-9H,10H2,1-2H3
InChIKeyMIGNPFYSORUDMI-UHFFFAOYSA-N
XLogP3.05
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.05
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

(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate
CID 10662091
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240055
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339946
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
(3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319547

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate?
The IUPAC name of (3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate (CID 957055) is (3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate.
What is the SMILES notation for (3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate?
The canonical SMILES for (3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate is COC(=O)c1cccc(COC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of (3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate?
The InChIKey is MIGNPFYSORUDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-11-6-7-14(9-15(11)18(21)22)17(20)24-10-12-4-3-5-13(8-12)16(19)23-2/h3-9H,10H2,1-2H3.
What are the key properties of (3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate?
(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate has a molecular weight of 329.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 957055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).