1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid

C13H16N6O3 — CID 168602367

IUPAC1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESNC(N)=N/C(N)=N/c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C13H16N6O3/c14-12(15)18-13(16)17-8-1-3-9(4-2-8)19-6-7(11(21)22)5-10(19)20/h1-4,7H,5-6H2,(H,21,22)(H6,14,15,16,17,18)
InChIKeyYRCJXQJMSSHSRK-UHFFFAOYSA-N
MW304.31 g/mol
LogP-0.66
Rot. Bonds3

About 1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168602367) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168602367
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESNC(N)=N/C(N)=N/c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C13H16N6O3/c14-12(15)18-13(16)17-8-1-3-9(4-2-8)19-6-7(11(21)22)5-10(19)20/h1-4,7H,5-6H2,(H,21,22)(H6,14,15,16,17,18)
InChIKeyYRCJXQJMSSHSRK-UHFFFAOYSA-N
XLogP-0.66
TPSA160.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
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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Related Compounds

5-oxo-1-(4-phenyldiazenylphenyl)pyrrolidine-3-carboxylic acid
CID 168691777
1-(4-carbamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4914567
(3S)-5-oxo-1-[4-(tetrazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 51893801
5-oxo-1-(4-phenyldiazenylphenyl)pyrrolidine-3-carboxamide
CID 168697851
1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 169361129
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691781
1-(4-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697847
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
1-[4-(2-chlorophenyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 166398727
N'-hydroxy-5-oxo-1-phenylpyrrolidine-3-carboximidamide
CID 138111840
1-(4-formamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168654587

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168602367) is 1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid is NC(N)=N/C(N)=N/c1ccc(N2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is YRCJXQJMSSHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c14-12(15)18-13(16)17-8-1-3-9(4-2-8)19-6-7(11(21)22)5-10(19)20/h1-4,7H,5-6H2,(H,21,22)(H6,14,15,16,17,18).
What are the key properties of 1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 304.31 g/mol, XLogP of -0.66, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168602367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).