3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide

C5H9N7O2 — CID 76927219

IUPAC3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide
SMILESNC(CC(=O)NCc1nn[nH]n1)=NO
InChIInChI=1S/C5H9N7O2/c6-3(10-14)1-5(13)7-2-4-8-11-12-9-4/h14H,1-2H2,(H2,6,10)(H,7,13)(H,8,9,11,12)
InChIKeyJJEQFYNEQSKFRI-UHFFFAOYSA-N
MW199.17 g/mol
LogP-2.05
Rot. Bonds4

About 3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide

3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide (PubChem CID 76927219) has the molecular formula C5H9N7O2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide
PubChem CID76927219
Molecular FormulaC5H9N7O2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide
SMILESNC(CC(=O)NCc1nn[nH]n1)=NO
InChIInChI=1S/C5H9N7O2/c6-3(10-14)1-5(13)7-2-4-8-11-12-9-4/h14H,1-2H2,(H2,6,10)(H,7,13)(H,8,9,11,12)
InChIKeyJJEQFYNEQSKFRI-UHFFFAOYSA-N
XLogP-2.05
TPSA142.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide?
The IUPAC name of 3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide (CID 76927219) is 3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide?
The canonical SMILES for 3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide is NC(CC(=O)NCc1nn[nH]n1)=NO.
What is the InChIKey of 3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide?
The InChIKey is JJEQFYNEQSKFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N7O2/c6-3(10-14)1-5(13)7-2-4-8-11-12-9-4/h14H,1-2H2,(H2,6,10)(H,7,13)(H,8,9,11,12).
What are the key properties of 3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide?
3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide has a molecular weight of 199.17 g/mol, XLogP of -2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-hydroxyimino-N-(2H-tetrazol-5-ylmethyl)propanamide is sourced from PubChem (CID 76927219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).