methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate

C20H23NO10 — CID 158112474

IUPACmethyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate
SMILES[2H]C([2H])([2H])Oc1cc(C(=O)OC)c([N+](=O)[O-])cc1OC([2H])([2H])[2H].[2H]C([2H])([2H])Oc1ccc(C(=O)OC)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C10H11NO6.C10H12O4/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2;1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-5H,1-3H3;4-6H,1-3H3/i2*1D3,2D3
InChIKeyFQPIVNWTVSGDNJ-RLNBIOQVSA-N
MW449.47 g/mol
LogP2.89
Rot. Bonds11

About methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate

methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate (PubChem CID 158112474) has the molecular formula C20H23NO10 and a molecular weight of 449.47 g/mol. Its IUPAC name is methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate
PubChem CID158112474
Molecular FormulaC20H23NO10
Molecular Weight449.47 g/mol
Exact Mass449.21
IUPAC Namemethyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate
SMILES[2H]C([2H])([2H])Oc1cc(C(=O)OC)c([N+](=O)[O-])cc1OC([2H])([2H])[2H].[2H]C([2H])([2H])Oc1ccc(C(=O)OC)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C10H11NO6.C10H12O4/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2;1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-5H,1-3H3;4-6H,1-3H3/i2*1D3,2D3
InChIKeyFQPIVNWTVSGDNJ-RLNBIOQVSA-N
XLogP2.89
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1351875
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate
CID 68655156
dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 601931
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate
CID 164580210
methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate
CID 175533317
methyl 4-[2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]-2-oxoacetyl]benzoate
CID 172869627
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
CID 25216095

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate?
The IUPAC name of methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate (CID 158112474) is methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate.
What is the SMILES notation for methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate?
The canonical SMILES for methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate is [2H]C([2H])([2H])Oc1cc(C(=O)OC)c([N+](=O)[O-])cc1OC([2H])([2H])[2H].[2H]C([2H])([2H])Oc1ccc(C(=O)OC)cc1OC([2H])([2H])[2H].
What is the InChIKey of methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate?
The InChIKey is FQPIVNWTVSGDNJ-RLNBIOQVSA-N. The full InChI is InChI=1S/C10H11NO6.C10H12O4/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2;1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-5H,1-3H3;4-6H,1-3H3/i2*1D3,2D3.
What are the key properties of methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate?
methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate has a molecular weight of 449.47 g/mol, XLogP of 2.89, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate is sourced from PubChem (CID 158112474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).