Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate

C11H10FNO6 — CID 10038811

IUPACdimethyl 2-(5-fluoro-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C1=C(C=CC(=C1)F)[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H10FNO6/c1-18-10(14)9(11(15)19-2)7-5-6(12)3-4-8(7)13(16)17/h3-5,9H,1-2H3
InChIKeyBFQLFVFACPPWDX-UHFFFAOYSA-N
MW271.20 g/mol
LogP1.80
Rot. Bonds5

About Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate

Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate (PubChem CID 10038811) has the molecular formula C11H10FNO6 and a molecular weight of 271.20 g/mol. Its IUPAC name is dimethyl 2-(5-fluoro-2-nitrophenyl)propanedioate.

Molecular Properties

Compound NameDimethyl 2-(5-fluoro-2-nitrophenyl)malonate
PubChem CID10038811
Molecular FormulaC11H10FNO6
Molecular Weight271.20 g/mol
Exact Mass271.05
IUPAC Namedimethyl 2-(5-fluoro-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C1=C(C=CC(=C1)F)[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H10FNO6/c1-18-10(14)9(11(15)19-2)7-5-6(12)3-4-8(7)13(16)17/h3-5,9H,1-2H3
InChIKeyBFQLFVFACPPWDX-UHFFFAOYSA-N
XLogP1.80
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity353

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
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

(2-Nitrophenyl)acetic acid
CID 77337
2-(4-Nitrophenyl)butyric acid
CID 24047
Ethyl 4-nitrophenylacetate
CID 79517
Methyl 2-(2-nitrophenyl)acetate
CID 520464
Dimethyl 2-(2-nitrophenyl)malonate
CID 5192815
Methyl p-nitrophenylacetate
CID 270191
Diethyl 2-(2-nitrobenzyl)malonate
CID 309274
2-(4-Nitrophenyl)propionic acid
CID 89244
Tert-butyl 2-(2-nitrophenyl)acetate
CID 11622800
Dimethyl 2-allyl-2-(2-nitrophenyl)malonate
CID 3835800
Dimethyl 2-ethyl-2-(4-nitrophenyl)malonate
CID 4552325
Methyl 2-(2,4-dinitrophenyl)acetate
CID 286146

Frequently Asked Questions

What is the IUPAC name of Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate?
The IUPAC name of Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate (CID 10038811) is dimethyl 2-(5-fluoro-2-nitrophenyl)propanedioate.
What is the SMILES notation for Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate?
The canonical SMILES for Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate is COC(=O)C(C1=C(C=CC(=C1)F)[N+](=O)[O-])C(=O)OC.
What is the InChIKey of Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate?
The InChIKey is BFQLFVFACPPWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO6/c1-18-10(14)9(11(15)19-2)7-5-6(12)3-4-8(7)13(16)17/h3-5,9H,1-2H3.
What are the key properties of Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate?
Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate has a molecular weight of 271.20 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate is sourced from PubChem (CID 10038811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).