2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid

C12H9F4NO7 — CID 140776243

IUPAC2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)[C@@H](C[N+](=O)[O-])c1c(F)cc(OC(F)F)cc1F
InChIInChI=1S/C12H9F4NO7/c13-6-1-4(24-12(15)16)2-7(14)8(6)5(3-17(22)23)9(10(18)19)11(20)21/h1-2,5,9,12H,3H2,(H,18,19)(H,20,21)/t5-/m0/s1
InChIKeyUSAQRBANAFXMPD-YFKPBYRVSA-N
MW355.20 g/mol
LogP1.71
Rot. Bonds8

About 2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid

2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid (PubChem CID 140776243) has the molecular formula C12H9F4NO7 and a molecular weight of 355.20 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid.

Molecular Properties

Compound Name2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid
PubChem CID140776243
Molecular FormulaC12H9F4NO7
Molecular Weight355.20 g/mol
Exact Mass355.03
IUPAC Name2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)[C@@H](C[N+](=O)[O-])c1c(F)cc(OC(F)F)cc1F
InChIInChI=1S/C12H9F4NO7/c13-6-1-4(24-12(15)16)2-7(14)8(6)5(3-17(22)23)9(10(18)19)11(20)21/h1-2,5,9,12H,3H2,(H,18,19)(H,20,21)/t5-/m0/s1
InChIKeyUSAQRBANAFXMPD-YFKPBYRVSA-N
XLogP1.71
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid?
The IUPAC name of 2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid (CID 140776243) is 2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid.
What is the SMILES notation for 2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid?
The canonical SMILES for 2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid is O=C(O)C(C(=O)O)[C@@H](C[N+](=O)[O-])c1c(F)cc(OC(F)F)cc1F.
What is the InChIKey of 2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid?
The InChIKey is USAQRBANAFXMPD-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H9F4NO7/c13-6-1-4(24-12(15)16)2-7(14)8(6)5(3-17(22)23)9(10(18)19)11(20)21/h1-2,5,9,12H,3H2,(H,18,19)(H,20,21)/t5-/m0/s1.
What are the key properties of 2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid?
2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid has a molecular weight of 355.20 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid is sourced from PubChem (CID 140776243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).