2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid

C13H8ClFN2O4 — CID 139392419

IUPAC2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClFN2O4/c14-7-1-3-11(12(5-7)17(20)21)16-10-4-2-8(15)6-9(10)13(18)19/h1-6,16H,(H,18,19)
InChIKeyIPLWMCIZKAWOBV-UHFFFAOYSA-N
MW310.67 g/mol
LogP3.83
Rot. Bonds4

About 2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid

2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid (PubChem CID 139392419) has the molecular formula C13H8ClFN2O4 and a molecular weight of 310.67 g/mol. Its IUPAC name is 2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid
PubChem CID139392419
Molecular FormulaC13H8ClFN2O4
Molecular Weight310.67 g/mol
Exact Mass310.02
IUPAC Name2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClFN2O4/c14-7-1-3-11(12(5-7)17(20)21)16-10-4-2-8(15)6-9(10)13(18)19/h1-6,16H,(H,18,19)
InChIKeyIPLWMCIZKAWOBV-UHFFFAOYSA-N
XLogP3.83
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.67
LogP ≤ 53.83
H-Bond Donors ≤ 52
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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Related Compounds

methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate
CID 151968543
2-(2-chloro-5-fluoroanilino)-5-fluorobenzoic acid
CID 175233849
4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid
CID 107636167
3-bromo-2-(4-chloro-2-nitroanilino)benzoic acid
CID 139392425
4-(2,4-dichloroanilino)-3-nitrobenzoic acid
CID 30053169
2-bromo-5-(4-fluoro-2-nitroanilino)benzoic acid
CID 115296076
5-fluoro-2-(2-fluoroanilino)benzoic acid
CID 82296808
4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
CID 115469376
5-chloro-N-(4-fluoro-2-nitrophenyl)-2-methoxybenzamide
CID 56827700
2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
CID 107016662
N-(4-bromo-2-nitrophenyl)-4-chloro-2-fluoroaniline
CID 63463983
2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid
CID 19592943

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid?
The IUPAC name of 2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid (CID 139392419) is 2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid?
The canonical SMILES for 2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid?
The InChIKey is IPLWMCIZKAWOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O4/c14-7-1-3-11(12(5-7)17(20)21)16-10-4-2-8(15)6-9(10)13(18)19/h1-6,16H,(H,18,19).
What are the key properties of 2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid?
2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid has a molecular weight of 310.67 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid is sourced from PubChem (CID 139392419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).