5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid

C11H5BrN4O4 — CID 168542795

IUPAC5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid
SMILESN#CC(C#N)=CNc1c(C(=O)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H5BrN4O4/c12-7-1-8(11(17)18)10(9(2-7)16(19)20)15-5-6(3-13)4-14/h1-2,5,15H,(H,17,18)
InChIKeyPIEKSWVQUCJSNE-UHFFFAOYSA-N
MW337.09 g/mol
LogP2.40
Rot. Bonds4

About 5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid

5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid (PubChem CID 168542795) has the molecular formula C11H5BrN4O4 and a molecular weight of 337.09 g/mol. Its IUPAC name is 5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid
PubChem CID168542795
Molecular FormulaC11H5BrN4O4
Molecular Weight337.09 g/mol
Exact Mass335.95
IUPAC Name5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid
SMILESN#CC(C#N)=CNc1c(C(=O)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H5BrN4O4/c12-7-1-8(11(17)18)10(9(2-7)16(19)20)15-5-6(3-13)4-14/h1-2,5,15H,(H,17,18)
InChIKeyPIEKSWVQUCJSNE-UHFFFAOYSA-N
XLogP2.40
TPSA140.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.09
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid
CID 168541449
2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile
CID 168541791
2-[(2,4-dichloro-6-nitroanilino)methylidene]propanedinitrile
CID 168541480
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
4-bromo-2-cyano-6-nitrobenzoic acid
CID 118821970
4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 168545226
2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile
CID 168545246
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
CID 169341705
ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate
CID 168542330
3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid
CID 169338480
2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid
CID 168541783
2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile
CID 168541224

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid?
The IUPAC name of 5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid (CID 168542795) is 5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid?
The canonical SMILES for 5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid is N#CC(C#N)=CNc1c(C(=O)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid?
The InChIKey is PIEKSWVQUCJSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN4O4/c12-7-1-8(11(17)18)10(9(2-7)16(19)20)15-5-6(3-13)4-14/h1-2,5,15H,(H,17,18).
What are the key properties of 5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid?
5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid has a molecular weight of 337.09 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 168542795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).