3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid

C16H12BrFN2O5 — CID 139690494

IUPAC3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid
SMILESO=C(O)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN2O5/c17-11-4-5-14(13(18)9-11)19(7-6-15(21)22)16(23)10-2-1-3-12(8-10)20(24)25/h1-5,8-9H,6-7H2,(H,21,22)
InChIKeyJIMSNEBCSBOFTL-UHFFFAOYSA-N
MW411.18 g/mol
LogP3.62
Rot. Bonds6

About 3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid

3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid (PubChem CID 139690494) has the molecular formula C16H12BrFN2O5 and a molecular weight of 411.18 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid
PubChem CID139690494
Molecular FormulaC16H12BrFN2O5
Molecular Weight411.18 g/mol
Exact Mass409.99
IUPAC Name3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid
SMILESO=C(O)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN2O5/c17-11-4-5-14(13(18)9-11)19(7-6-15(21)22)16(23)10-2-1-3-12(8-10)20(24)25/h1-5,8-9H,6-7H2,(H,21,22)
InChIKeyJIMSNEBCSBOFTL-UHFFFAOYSA-N
XLogP3.62
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.18
LogP ≤ 53.62
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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Related Compounds

3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
CID 82326044
3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50893387
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
5-bromo-2-fluoro-N'-(3-nitrobenzoyl)benzohydrazide
CID 9333738
2-(N-benzoyl-3-nitroanilino)acetic acid
CID 14484971
5-(3-nitrophenyl)hex-4-enoic acid
CID 131886614
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
CID 82321619
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536031
3-[(3-bromobenzoyl)-methylamino]propanoic acid
CID 60989178
3-(3-nitroanilino)propanoic acid
CID 3428930
N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide
CID 4159361

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid?
The IUPAC name of 3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid (CID 139690494) is 3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid.
What is the SMILES notation for 3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid?
The canonical SMILES for 3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid is O=C(O)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid?
The InChIKey is JIMSNEBCSBOFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O5/c17-11-4-5-14(13(18)9-11)19(7-6-15(21)22)16(23)10-2-1-3-12(8-10)20(24)25/h1-5,8-9H,6-7H2,(H,21,22).
What are the key properties of 3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid?
3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid has a molecular weight of 411.18 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid is sourced from PubChem (CID 139690494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).