2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid

C12H11NO9 — CID 21459187

IUPAC2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
SMILESCOc1cc(C(=O)C(C(=O)O)C(=O)O)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C12H11NO9/c1-21-7-4-5(3-6(13(19)20)10(7)22-2)9(14)8(11(15)16)12(17)18/h3-4,8H,1-2H3,(H,15,16)(H,17,18)
InChIKeyBDIOLLAHJSYMBV-UHFFFAOYSA-N
MW313.22 g/mol
LogP0.58
Rot. Bonds7

About 2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid

2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid (PubChem CID 21459187) has the molecular formula C12H11NO9 and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
PubChem CID21459187
Molecular FormulaC12H11NO9
Molecular Weight313.22 g/mol
Exact Mass313.04
IUPAC Name2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
SMILESCOc1cc(C(=O)C(C(=O)O)C(=O)O)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C12H11NO9/c1-21-7-4-5(3-6(13(19)20)10(7)22-2)9(14)8(11(15)16)12(17)18/h3-4,8H,1-2H3,(H,15,16)(H,17,18)
InChIKeyBDIOLLAHJSYMBV-UHFFFAOYSA-N
XLogP0.58
TPSA153.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone
CID 159399191
(2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 119364743
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
CID 112720297
(3,4-dimethoxy-5-nitrophenyl)-(3-fluoro-5-methoxyphenyl)methanone
CID 172740515
1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349917
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenylpropan-1-one
CID 10924608
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
CID 118565953

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid?
The IUPAC name of 2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid (CID 21459187) is 2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid.
What is the SMILES notation for 2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid?
The canonical SMILES for 2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid is COc1cc(C(=O)C(C(=O)O)C(=O)O)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid?
The InChIKey is BDIOLLAHJSYMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO9/c1-21-7-4-5(3-6(13(19)20)10(7)22-2)9(14)8(11(15)16)12(17)18/h3-4,8H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid?
2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid has a molecular weight of 313.22 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid is sourced from PubChem (CID 21459187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).