2-(1-amino-2,2-dicyanoethenyl)benzoic acid

C11H7N3O2 — CID 162401545

IUPAC2-(1-amino-2,2-dicyanoethenyl)benzoic acid
SMILESN#CC(C#N)=C(N)c1ccccc1C(=O)O
InChIInChI=1S/C11H7N3O2/c12-5-7(6-13)10(14)8-3-1-2-4-9(8)11(15)16/h1-4H,14H2,(H,15,16)
InChIKeySGANWWFKAZPJIB-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.10
Rot. Bonds2

About 2-(1-amino-2,2-dicyanoethenyl)benzoic acid

2-(1-amino-2,2-dicyanoethenyl)benzoic acid (PubChem CID 162401545) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 2-(1-amino-2,2-dicyanoethenyl)benzoic acid.

Molecular Properties

Compound Name2-(1-amino-2,2-dicyanoethenyl)benzoic acid
PubChem CID162401545
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name2-(1-amino-2,2-dicyanoethenyl)benzoic acid
SMILESN#CC(C#N)=C(N)c1ccccc1C(=O)O
InChIInChI=1S/C11H7N3O2/c12-5-7(6-13)10(14)8-3-1-2-4-9(8)11(15)16/h1-4H,14H2,(H,15,16)
InChIKeySGANWWFKAZPJIB-UHFFFAOYSA-N
XLogP1.10
TPSA110.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

CID 174469049
CID 174469049
sodium;hydride;phthalic acid;hydrate
CID 173204002
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-carbamoylbenzoic acid;methyl 2-cyanobenzoate
CID 157481370
bis(2-methylprop-2-enamide);phthalic acid
CID 161166045
hydride;phthalic acid;rubidium(1+)
CID 173256629
magnesium;hydride;phthalic acid
CID 173000994
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
barium(2+);hydride;phthalic acid
CID 173000011
formaldehyde;phthalic acid
CID 174659618

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2,2-dicyanoethenyl)benzoic acid?
The IUPAC name of 2-(1-amino-2,2-dicyanoethenyl)benzoic acid (CID 162401545) is 2-(1-amino-2,2-dicyanoethenyl)benzoic acid.
What is the SMILES notation for 2-(1-amino-2,2-dicyanoethenyl)benzoic acid?
The canonical SMILES for 2-(1-amino-2,2-dicyanoethenyl)benzoic acid is N#CC(C#N)=C(N)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1-amino-2,2-dicyanoethenyl)benzoic acid?
The InChIKey is SGANWWFKAZPJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c12-5-7(6-13)10(14)8-3-1-2-4-9(8)11(15)16/h1-4H,14H2,(H,15,16).
What are the key properties of 2-(1-amino-2,2-dicyanoethenyl)benzoic acid?
2-(1-amino-2,2-dicyanoethenyl)benzoic acid has a molecular weight of 213.20 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2,2-dicyanoethenyl)benzoic acid is sourced from PubChem (CID 162401545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).