5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid

C15H12F2N2O4 — CID 171677564

IUPAC5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid
SMILESCN(C)c1ccc(-c2cc(F)c(F)c(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12F2N2O4/c1-18(2)9-3-4-10(13(7-9)19(22)23)8-5-11(15(20)21)14(17)12(16)6-8/h3-7H,1-2H3,(H,20,21)
InChIKeySGKBFWGQFKQZKV-UHFFFAOYSA-N
MW322.27 g/mol
LogP3.30
Rot. Bonds4

About 5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid

5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid (PubChem CID 171677564) has the molecular formula C15H12F2N2O4 and a molecular weight of 322.27 g/mol. Its IUPAC name is 5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid
PubChem CID171677564
Molecular FormulaC15H12F2N2O4
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid
SMILESCN(C)c1ccc(-c2cc(F)c(F)c(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12F2N2O4/c1-18(2)9-3-4-10(13(7-9)19(22)23)8-5-11(15(20)21)14(17)12(16)6-8/h3-7H,1-2H3,(H,20,21)
InChIKeySGKBFWGQFKQZKV-UHFFFAOYSA-N
XLogP3.30
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 53.30
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 5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid?
The IUPAC name of 5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid (CID 171677564) is 5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid.
What is the SMILES notation for 5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid?
The canonical SMILES for 5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid is CN(C)c1ccc(-c2cc(F)c(F)c(C(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid?
The InChIKey is SGKBFWGQFKQZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O4/c1-18(2)9-3-4-10(13(7-9)19(22)23)8-5-11(15(20)21)14(17)12(16)6-8/h3-7H,1-2H3,(H,20,21).
What are the key properties of 5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid?
5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid has a molecular weight of 322.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)-2-nitrophenyl]-2,3-difluorobenzoic acid is sourced from PubChem (CID 171677564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).