trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate

C17H10F2N2O8 — CID 156761766

IUPACtrans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1F)[C@@H]1C[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H10F2N2O8/c18-12-5-8(20(24)25)1-3-14(12)28-16(22)10-7-11(10)17(23)29-15-4-2-9(21(26)27)6-13(15)19/h1-6,10-11H,7H2/t10-,11-/m1/s1
InChIKeyFNYYDZKLSHYLBI-GHMZBOCLSA-N
MW408.27 g/mol
LogP2.93
Rot. Bonds6

About trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate

trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate (PubChem CID 156761766) has the molecular formula C17H10F2N2O8 and a molecular weight of 408.27 g/mol. Its IUPAC name is trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate
PubChem CID156761766
Molecular FormulaC17H10F2N2O8
Molecular Weight408.27 g/mol
Exact Mass408.04
IUPAC Nametrans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1F)[C@@H]1C[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H10F2N2O8/c18-12-5-8(20(24)25)1-3-14(12)28-16(22)10-7-11(10)17(23)29-15-4-2-9(21(26)27)6-13(15)19/h1-6,10-11H,7H2/t10-,11-/m1/s1
InChIKeyFNYYDZKLSHYLBI-GHMZBOCLSA-N
XLogP2.93
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842
3-(2-fluoro-4-nitrophenoxy)-2-methoxycyclobutan-1-ol
CID 104673652
3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 141181782
cis-(1S,2R)-4,4-difluoro-2-(2-fluoro-4-nitrophenoxy)cyclopentan-1-ol
CID 139548238
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
2-(2-fluoro-4-nitrophenoxy)phenol
CID 60869522
2-(2-fluoro-4-nitrophenoxy)propanamide
CID 61034848
2-fluoro-4-nitrobenzoyl chloride
CID 10420435
1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate
CID 177445686
2-amino-2-cyclopropyl-3-(2-fluoro-4-nitrophenoxy)propanamide
CID 63920907
4-fluoro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 107016673
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205

Frequently Asked Questions

What is the IUPAC name of trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate?
The IUPAC name of trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate (CID 156761766) is trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate?
The canonical SMILES for trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1F)[C@@H]1C[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate?
The InChIKey is FNYYDZKLSHYLBI-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H10F2N2O8/c18-12-5-8(20(24)25)1-3-14(12)28-16(22)10-7-11(10)17(23)29-15-4-2-9(21(26)27)6-13(15)19/h1-6,10-11H,7H2/t10-,11-/m1/s1.
What are the key properties of trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate?
trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate has a molecular weight of 408.27 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 156761766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).