benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid

C23H18N2O11 — CID 174479588

IUPACbenzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)ccc1[N+](=O)[O-].COc1ccc(C(=O)OC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO6.C8H7NO5/c1-21-13-8-7-11(9-12(13)16(19)20)15(18)22-14(17)10-5-3-2-4-6-10;1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-9H,1H3;2-4H,1H3,(H,10,11)
InChIKeyPIWQLDBGBCXCJS-UHFFFAOYSA-N
MW498.40 g/mol
LogP3.90
Rot. Bonds7

About benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid

benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid (PubChem CID 174479588) has the molecular formula C23H18N2O11 and a molecular weight of 498.40 g/mol. Its IUPAC name is benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid.

Molecular Properties

Compound Namebenzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid
PubChem CID174479588
Molecular FormulaC23H18N2O11
Molecular Weight498.40 g/mol
Exact Mass498.09
IUPAC Namebenzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)ccc1[N+](=O)[O-].COc1ccc(C(=O)OC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO6.C8H7NO5/c1-21-13-8-7-11(9-12(13)16(19)20)15(18)22-14(17)10-5-3-2-4-6-10;1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-9H,1H3;2-4H,1H3,(H,10,11)
InChIKeyPIWQLDBGBCXCJS-UHFFFAOYSA-N
XLogP3.90
TPSA185.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-methoxy-3-(2-nitrophenyl)benzoic acid
CID 82039203
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990

Frequently Asked Questions

What is the IUPAC name of benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid?
The IUPAC name of benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid (CID 174479588) is benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid.
What is the SMILES notation for benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid?
The canonical SMILES for benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid is COc1cc(C(=O)O)ccc1[N+](=O)[O-].COc1ccc(C(=O)OC(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid?
The InChIKey is PIWQLDBGBCXCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6.C8H7NO5/c1-21-13-8-7-11(9-12(13)16(19)20)15(18)22-14(17)10-5-3-2-4-6-10;1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-9H,1H3;2-4H,1H3,(H,10,11).
What are the key properties of benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid?
benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid has a molecular weight of 498.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid is sourced from PubChem (CID 174479588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).