N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide

C9H14N4O3 — CID 76930119

IUPACN-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N(C)CCC(N)=NO)on1
InChIInChI=1S/C9H14N4O3/c1-6-5-7(16-12-6)9(14)13(2)4-3-8(10)11-15/h5,15H,3-4H2,1-2H3,(H2,10,11)
InChIKeySZNXURXWJWOKPO-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.19
Rot. Bonds4

About N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide (PubChem CID 76930119) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide
PubChem CID76930119
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N(C)CCC(N)=NO)on1
InChIInChI=1S/C9H14N4O3/c1-6-5-7(16-12-6)9(14)13(2)4-3-8(10)11-15/h5,15H,3-4H2,1-2H3,(H2,10,11)
InChIKeySZNXURXWJWOKPO-UHFFFAOYSA-N
XLogP0.19
TPSA104.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide (CID 76930119) is N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)N(C)CCC(N)=NO)on1.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide?
The InChIKey is SZNXURXWJWOKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-6-5-7(16-12-6)9(14)13(2)4-3-8(10)11-15/h5,15H,3-4H2,1-2H3,(H2,10,11).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide has a molecular weight of 226.24 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 76930119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).