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

C9H7BrN2O3 — CID 114890291

IUPAC2-(4-bromo-2-cyanoanilino)oxyacetic acid
SMILESN#Cc1cc(Br)ccc1NOCC(=O)O
InChIInChI=1S/C9H7BrN2O3/c10-7-1-2-8(6(3-7)4-11)12-15-5-9(13)14/h1-3,12H,5H2,(H,13,14)
InChIKeyRFXXHVKVTDGSRD-UHFFFAOYSA-N
MW271.07 g/mol
LogP1.75
Rot. Bonds4

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

2-(4-bromo-2-cyanoanilino)oxyacetic acid (PubChem CID 114890291) has the molecular formula C9H7BrN2O3 and a molecular weight of 271.07 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanoanilino)oxyacetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-cyanoanilino)oxyacetic acid
PubChem CID114890291
Molecular FormulaC9H7BrN2O3
Molecular Weight271.07 g/mol
Exact Mass269.96
IUPAC Name2-(4-bromo-2-cyanoanilino)oxyacetic acid
SMILESN#Cc1cc(Br)ccc1NOCC(=O)O
InChIInChI=1S/C9H7BrN2O3/c10-7-1-2-8(6(3-7)4-11)12-15-5-9(13)14/h1-3,12H,5H2,(H,13,14)
InChIKeyRFXXHVKVTDGSRD-UHFFFAOYSA-N
XLogP1.75
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-cyanoanilino)acetamide
CID 58118512
2-[(4-bromo-2-cyanophenyl)carbamoylamino]acetic acid
CID 82704504
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
(4-bromo-2-cyanophenyl)urea
CID 82708837
(E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid
CID 103261886
ethyl N-(4-bromo-2-cyanophenyl)carbamate
CID 18367857
N-(4-bromo-2-cyanophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602644
2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide
CID 133463538
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154
2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
CID 114890227
N-(4-bromo-2-cyanophenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103816393
(E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid
CID 82702737

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanoanilino)oxyacetic acid?
The IUPAC name of 2-(4-bromo-2-cyanoanilino)oxyacetic acid (CID 114890291) is 2-(4-bromo-2-cyanoanilino)oxyacetic acid.
What is the SMILES notation for 2-(4-bromo-2-cyanoanilino)oxyacetic acid?
The canonical SMILES for 2-(4-bromo-2-cyanoanilino)oxyacetic acid is N#Cc1cc(Br)ccc1NOCC(=O)O.
What is the InChIKey of 2-(4-bromo-2-cyanoanilino)oxyacetic acid?
The InChIKey is RFXXHVKVTDGSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O3/c10-7-1-2-8(6(3-7)4-11)12-15-5-9(13)14/h1-3,12H,5H2,(H,13,14).
What are the key properties of 2-(4-bromo-2-cyanoanilino)oxyacetic acid?
2-(4-bromo-2-cyanoanilino)oxyacetic acid has a molecular weight of 271.07 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanoanilino)oxyacetic acid is sourced from PubChem (CID 114890291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).