1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid

C16H10F2N2O4 — CID 12068608

IUPAC1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1Cc1c(F)cccc1F
InChIInChI=1S/C16H10F2N2O4/c17-12-2-1-3-13(18)11(12)8-19-14-5-4-10(20(23)24)6-9(14)7-15(19)16(21)22/h1-7H,8H2,(H,21,22)
InChIKeySSUVJHHCTAGLTH-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.57
Rot. Bonds4

About 1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid

1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid (PubChem CID 12068608) has the molecular formula C16H10F2N2O4 and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid
PubChem CID12068608
Molecular FormulaC16H10F2N2O4
Molecular Weight332.26 g/mol
Exact Mass332.06
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1Cc1c(F)cccc1F
InChIInChI=1S/C16H10F2N2O4/c17-12-2-1-3-13(18)11(12)8-19-14-5-4-10(20(23)24)6-9(14)7-15(19)16(21)22/h1-7H,8H2,(H,21,22)
InChIKeySSUVJHHCTAGLTH-UHFFFAOYSA-N
XLogP3.57
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid (CID 12068608) is 1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid is O=C(O)c1cc2cc([N+](=O)[O-])ccc2n1Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid?
The InChIKey is SSUVJHHCTAGLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O4/c17-12-2-1-3-13(18)11(12)8-19-14-5-4-10(20(23)24)6-9(14)7-15(19)16(21)22/h1-7H,8H2,(H,21,22).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid?
1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid has a molecular weight of 332.26 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-nitroindole-2-carboxylic acid is sourced from PubChem (CID 12068608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).