3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid

C12H5BrN4O2 — CID 168606279

IUPAC3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C12H5BrN4O2/c13-9-1-7(12(18)19)2-10(3-9)17-11(6-16)8(4-14)5-15/h1-3,17H,(H,18,19)
InChIKeyJQMDGXVGRWRSTO-UHFFFAOYSA-N
MW317.10 g/mol
LogP2.38
Rot. Bonds3

About 3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid

3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid (PubChem CID 168606279) has the molecular formula C12H5BrN4O2 and a molecular weight of 317.10 g/mol. Its IUPAC name is 3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid
PubChem CID168606279
Molecular FormulaC12H5BrN4O2
Molecular Weight317.10 g/mol
Exact Mass315.96
IUPAC Name3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C12H5BrN4O2/c13-9-1-7(12(18)19)2-10(3-9)17-11(6-16)8(4-14)5-15/h1-3,17H,(H,18,19)
InChIKeyJQMDGXVGRWRSTO-UHFFFAOYSA-N
XLogP2.38
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.10
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511
3-bromo-5-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971617
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid
CID 113421883
2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609923
3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824546
3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide
CID 168609388
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606194
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid (CID 168606279) is 3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid is N#CC(C#N)=C(C#N)Nc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid?
The InChIKey is JQMDGXVGRWRSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrN4O2/c13-9-1-7(12(18)19)2-10(3-9)17-11(6-16)8(4-14)5-15/h1-3,17H,(H,18,19).
What are the key properties of 3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid?
3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid has a molecular weight of 317.10 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid is sourced from PubChem (CID 168606279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).