3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid

C12H14N4O3 — CID 506045

IUPAC3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid
SMILESNC(N)=Nc1cc(C(=O)O)ccc1N1CCCC1=O
InChIInChI=1S/C12H14N4O3/c13-12(14)15-8-6-7(11(18)19)3-4-9(8)16-5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,18,19)(H4,13,14,15)
InChIKeyVJGFKLUNIKFVLP-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.42
Rot. Bonds3

About 3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid

3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 506045) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID506045
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid
SMILESNC(N)=Nc1cc(C(=O)O)ccc1N1CCCC1=O
InChIInChI=1S/C12H14N4O3/c13-12(14)15-8-6-7(11(18)19)3-4-9(8)16-5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,18,19)(H4,13,14,15)
InChIKeyVJGFKLUNIKFVLP-UHFFFAOYSA-N
XLogP0.42
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid (CID 506045) is 3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid is NC(N)=Nc1cc(C(=O)O)ccc1N1CCCC1=O.
What is the InChIKey of 3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is VJGFKLUNIKFVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-12(14)15-8-6-7(11(18)19)3-4-9(8)16-5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,18,19)(H4,13,14,15).
What are the key properties of 3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid?
3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 506045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).