4-(4-bromo-2-cyanoanilino)butanoic acid

C11H11BrN2O2 — CID 82708343

IUPAC4-(4-bromo-2-cyanoanilino)butanoic acid
SMILESN#Cc1cc(Br)ccc1NCCCC(=O)O
InChIInChI=1S/C11H11BrN2O2/c12-9-3-4-10(8(6-9)7-13)14-5-1-2-11(15)16/h3-4,6,14H,1-2,5H2,(H,15,16)
InChIKeyVIZGBGCHJVSDTN-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.60
Rot. Bonds5

About 4-(4-bromo-2-cyanoanilino)butanoic acid

4-(4-bromo-2-cyanoanilino)butanoic acid (PubChem CID 82708343) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is 4-(4-bromo-2-cyanoanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-cyanoanilino)butanoic acid
PubChem CID82708343
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name4-(4-bromo-2-cyanoanilino)butanoic acid
SMILESN#Cc1cc(Br)ccc1NCCCC(=O)O
InChIInChI=1S/C11H11BrN2O2/c12-9-3-4-10(8(6-9)7-13)14-5-1-2-11(15)16/h3-4,6,14H,1-2,5H2,(H,15,16)
InChIKeyVIZGBGCHJVSDTN-UHFFFAOYSA-N
XLogP2.60
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440
N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
CID 75519932
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
CID 82694802
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid
CID 122067629
2-(4-bromo-2-cyanoanilino)acetamide
CID 58118512
N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide
CID 82707852
5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 82708510
2-(4-bromo-2-cyanoanilino)oxyacetic acid
CID 114890291

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-cyanoanilino)butanoic acid?
The IUPAC name of 4-(4-bromo-2-cyanoanilino)butanoic acid (CID 82708343) is 4-(4-bromo-2-cyanoanilino)butanoic acid.
What is the SMILES notation for 4-(4-bromo-2-cyanoanilino)butanoic acid?
The canonical SMILES for 4-(4-bromo-2-cyanoanilino)butanoic acid is N#Cc1cc(Br)ccc1NCCCC(=O)O.
What is the InChIKey of 4-(4-bromo-2-cyanoanilino)butanoic acid?
The InChIKey is VIZGBGCHJVSDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c12-9-3-4-10(8(6-9)7-13)14-5-1-2-11(15)16/h3-4,6,14H,1-2,5H2,(H,15,16).
What are the key properties of 4-(4-bromo-2-cyanoanilino)butanoic acid?
4-(4-bromo-2-cyanoanilino)butanoic acid has a molecular weight of 283.12 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-cyanoanilino)butanoic acid is sourced from PubChem (CID 82708343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).