dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate

C12H11NO7 — CID 131637549

IUPACdimethyl 2-(4-formyl-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO7/c1-19-11(15)10(12(16)20-2)8-4-3-7(6-14)5-9(8)13(17)18/h3-6,10H,1-2H3
InChIKeyMDQSTKKDBDNNMG-UHFFFAOYSA-N
MW281.22 g/mol
LogP0.84
Rot. Bonds5

About dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate

dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate (PubChem CID 131637549) has the molecular formula C12H11NO7 and a molecular weight of 281.22 g/mol. Its IUPAC name is dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-formyl-2-nitrophenyl)propanedioate
PubChem CID131637549
Molecular FormulaC12H11NO7
Molecular Weight281.22 g/mol
Exact Mass281.05
IUPAC Namedimethyl 2-(4-formyl-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO7/c1-19-11(15)10(12(16)20-2)8-4-3-7(6-14)5-9(8)13(17)18/h3-6,10H,1-2H3
InChIKeyMDQSTKKDBDNNMG-UHFFFAOYSA-N
XLogP0.84
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
3-(4-formyl-2-nitrophenyl)-2,3-dihydroxypropanamide
CID 171868874
3-nitro-4-(1-oxopropan-2-yl)benzaldehyde
CID 134639381
2-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661
ethyl 2-(4-formyl-2-nitroanilino)propanoate
CID 83105127
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
4-methoxy-3-nitrobenzaldehyde
CID 700608
dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate
CID 170351423
4-hydroxy-3-nitrobenzaldehyde
CID 18169
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate
CID 6710418
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate?
The IUPAC name of dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate (CID 131637549) is dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate is COC(=O)C(C(=O)OC)c1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate?
The InChIKey is MDQSTKKDBDNNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO7/c1-19-11(15)10(12(16)20-2)8-4-3-7(6-14)5-9(8)13(17)18/h3-6,10H,1-2H3.
What are the key properties of dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate?
dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate has a molecular weight of 281.22 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate is sourced from PubChem (CID 131637549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).