4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid

C5H7N5O2 — CID 90774522

IUPAC4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid
SMILESNC(N)=Nc1nc[nH]c1C(=O)O
InChIInChI=1S/C5H7N5O2/c6-5(7)10-3-2(4(11)12)8-1-9-3/h1H,(H,8,9)(H,11,12)(H4,6,7,10)
InChIKeyNPIXJDVFOOMQGW-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.99
Rot. Bonds2

About 4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid

4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid (PubChem CID 90774522) has the molecular formula C5H7N5O2 and a molecular weight of 169.14 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid
PubChem CID90774522
Molecular FormulaC5H7N5O2
Molecular Weight169.14 g/mol
Exact Mass169.06
IUPAC Name4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid
SMILESNC(N)=Nc1nc[nH]c1C(=O)O
InChIInChI=1S/C5H7N5O2/c6-5(7)10-3-2(4(11)12)8-1-9-3/h1H,(H,8,9)(H,11,12)(H4,6,7,10)
InChIKeyNPIXJDVFOOMQGW-UHFFFAOYSA-N
XLogP-0.99
TPSA130.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.99
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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Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid (CID 90774522) is 4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid is NC(N)=Nc1nc[nH]c1C(=O)O.
What is the InChIKey of 4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid?
The InChIKey is NPIXJDVFOOMQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N5O2/c6-5(7)10-3-2(4(11)12)8-1-9-3/h1H,(H,8,9)(H,11,12)(H4,6,7,10).
What are the key properties of 4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid?
4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid has a molecular weight of 169.14 g/mol, XLogP of -0.99, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 90774522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).