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

C12H4Br2N4O2 — CID 168610511

IUPAC3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H4Br2N4O2/c13-7-1-8(12(19)20)11(9(14)2-7)18-10(5-17)6(3-15)4-16/h1-2,18H,(H,19,20)
InChIKeyDXIVHBMYBMTHPN-UHFFFAOYSA-N
MW396.00 g/mol
LogP3.15
Rot. Bonds3

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

3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid (PubChem CID 168610511) has the molecular formula C12H4Br2N4O2 and a molecular weight of 396.00 g/mol. Its IUPAC name is 3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
PubChem CID168610511
Molecular FormulaC12H4Br2N4O2
Molecular Weight396.00 g/mol
Exact Mass393.87
IUPAC Name3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H4Br2N4O2/c13-7-1-8(12(19)20)11(9(14)2-7)18-10(5-17)6(3-15)4-16/h1-2,18H,(H,19,20)
InChIKeyDXIVHBMYBMTHPN-UHFFFAOYSA-N
XLogP3.15
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.00
LogP ≤ 53.15
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-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606279
2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606410
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914
3,5-dibromo-2-(cyclopropylcarbamoylamino)benzoic acid
CID 55177304
3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405452
3,5-dibromo-2-[(4-methylbenzoyl)amino]benzoic acid
CID 63111958
3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 55176918
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824438
2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 168606404
2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606415

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The IUPAC name of 3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid (CID 168610511) is 3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The canonical SMILES for 3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid is N#CC(C#N)=C(C#N)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The InChIKey is DXIVHBMYBMTHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br2N4O2/c13-7-1-8(12(19)20)11(9(14)2-7)18-10(5-17)6(3-15)4-16/h1-2,18H,(H,19,20).
What are the key properties of 3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid?
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid has a molecular weight of 396.00 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid is sourced from PubChem (CID 168610511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).