3-(2-bromo-5-nitroanilino)propanoic acid

C9H9BrN2O4 — CID 82316599

IUPAC3-(2-bromo-5-nitroanilino)propanoic acid
SMILESO=C(O)CCNc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C9H9BrN2O4/c10-7-2-1-6(12(15)16)5-8(7)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)
InChIKeyKMBLOKWOXPRMIP-UHFFFAOYSA-N
MW289.08 g/mol
LogP2.24
Rot. Bonds5

About 3-(2-bromo-5-nitroanilino)propanoic acid

3-(2-bromo-5-nitroanilino)propanoic acid (PubChem CID 82316599) has the molecular formula C9H9BrN2O4 and a molecular weight of 289.08 g/mol. Its IUPAC name is 3-(2-bromo-5-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-bromo-5-nitroanilino)propanoic acid
PubChem CID82316599
Molecular FormulaC9H9BrN2O4
Molecular Weight289.08 g/mol
Exact Mass287.97
IUPAC Name3-(2-bromo-5-nitroanilino)propanoic acid
SMILESO=C(O)CCNc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C9H9BrN2O4/c10-7-2-1-6(12(15)16)5-8(7)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)
InChIKeyKMBLOKWOXPRMIP-UHFFFAOYSA-N
XLogP2.24
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 52.24
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

4-(2-fluoro-5-nitroanilino)butanoic acid
CID 18073180
3-(2-bromo-5-fluoroanilino)propanoic acid
CID 107635600
3-(3-nitroanilino)propanoic acid
CID 3428930
4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid
CID 62043080
2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
CID 105401632
4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol
CID 107730942
5-(2-bromo-4-nitroanilino)pentanamide
CID 114162448
5-bromo-N-(2-bromo-5-nitrophenyl)pentanamide
CID 114014927
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
6-(4-nitro-2-sulfamoylanilino)hexanoic acid
CID 44586646
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-nitroanilino)propanoic acid?
The IUPAC name of 3-(2-bromo-5-nitroanilino)propanoic acid (CID 82316599) is 3-(2-bromo-5-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(2-bromo-5-nitroanilino)propanoic acid?
The canonical SMILES for 3-(2-bromo-5-nitroanilino)propanoic acid is O=C(O)CCNc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 3-(2-bromo-5-nitroanilino)propanoic acid?
The InChIKey is KMBLOKWOXPRMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O4/c10-7-2-1-6(12(15)16)5-8(7)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14).
What are the key properties of 3-(2-bromo-5-nitroanilino)propanoic acid?
3-(2-bromo-5-nitroanilino)propanoic acid has a molecular weight of 289.08 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-nitroanilino)propanoic acid is sourced from PubChem (CID 82316599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).