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

C11H6N4O4 — CID 168541449

IUPAC5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid
SMILESN#CC(C#N)=CNc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C11H6N4O4/c12-4-7(5-13)6-14-8-1-2-10(15(18)19)9(3-8)11(16)17/h1-3,6,14H,(H,16,17)
InChIKeyWIMZRHNBYHTLQQ-UHFFFAOYSA-N
MW258.19 g/mol
LogP1.64
Rot. Bonds4

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

5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid (PubChem CID 168541449) has the molecular formula C11H6N4O4 and a molecular weight of 258.19 g/mol. Its IUPAC name is 5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid
PubChem CID168541449
Molecular FormulaC11H6N4O4
Molecular Weight258.19 g/mol
Exact Mass258.04
IUPAC Name5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid
SMILESN#CC(C#N)=CNc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C11H6N4O4/c12-4-7(5-13)6-14-8-1-2-10(15(18)19)9(3-8)11(16)17/h1-3,6,14H,(H,16,17)
InChIKeyWIMZRHNBYHTLQQ-UHFFFAOYSA-N
XLogP1.64
TPSA140.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 51.64
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-hydroxybenzoic acid
CID 168511873
2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
CID 168541201
5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid
CID 168542795
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile
CID 168543300
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid
CID 169342609
5-(hex-5-ynylamino)-2-nitrobenzoic acid
CID 106213749
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
CID 29274474
5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid
CID 63265011
4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 168545226

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid?
The IUPAC name of 5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid (CID 168541449) is 5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid?
The canonical SMILES for 5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid is N#CC(C#N)=CNc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid?
The InChIKey is WIMZRHNBYHTLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O4/c12-4-7(5-13)6-14-8-1-2-10(15(18)19)9(3-8)11(16)17/h1-3,6,14H,(H,16,17).
What are the key properties of 5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid?
5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid has a molecular weight of 258.19 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid is sourced from PubChem (CID 168541449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).