dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate

C11H10FNO6 — CID 24824335

IUPACdimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10FNO6/c1-18-10(14)9(11(15)19-2)8-6(12)4-3-5-7(8)13(16)17/h3-5,9H,1-2H3
InChIKeyVKOLNSWDOGQSCR-UHFFFAOYSA-N
MW271.20 g/mol
LogP1.16
Rot. Bonds4

About dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate

dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate (PubChem CID 24824335) has the molecular formula C11H10FNO6 and a molecular weight of 271.20 g/mol. Its IUPAC name is dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate
PubChem CID24824335
Molecular FormulaC11H10FNO6
Molecular Weight271.20 g/mol
Exact Mass271.05
IUPAC Namedimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10FNO6/c1-18-10(14)9(11(15)19-2)8-6(12)4-3-5-7(8)13(16)17/h3-5,9H,1-2H3
InChIKeyVKOLNSWDOGQSCR-UHFFFAOYSA-N
XLogP1.16
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-fluoro-6-nitrophenyl)ethanamine
CID 55282277
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
(2S)-2-amino-2-(2-fluoro-6-nitrophenyl)ethanol
CID 130748697
3-amino-N-(2-fluoro-6-nitrophenyl)-2-methoxypropanamide
CID 106113239
N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306465
methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate
CID 134128582
dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate
CID 15390180
methyl 2-(3-fluoro-2-nitroanilino)propanoate
CID 60790084
1-[2-fluoro-6-(2-nitrophenoxy)phenyl]ethanol
CID 61031657
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide
CID 111451536
2-(2-fluoro-6-nitrophenoxy)pentanehydrazide
CID 104832467
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate?
The IUPAC name of dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate (CID 24824335) is dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate is COC(=O)C(C(=O)OC)c1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate?
The InChIKey is VKOLNSWDOGQSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO6/c1-18-10(14)9(11(15)19-2)8-6(12)4-3-5-7(8)13(16)17/h3-5,9H,1-2H3.
What are the key properties of dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate?
dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate has a molecular weight of 271.20 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-fluoro-6-nitrophenyl)propanedioate is sourced from PubChem (CID 24824335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).