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

C8H12N4O3 — CID 76952846

IUPACN-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCCC(N)=NO)on1
InChIInChI=1S/C8H12N4O3/c1-5-4-6(15-12-5)8(13)10-3-2-7(9)11-14/h4,14H,2-3H2,1H3,(H2,9,11)(H,10,13)
InChIKeyJBNOSNVDCOCNGJ-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.15
Rot. Bonds4

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

N-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 76952846) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID76952846
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCCC(N)=NO)on1
InChIInChI=1S/C8H12N4O3/c1-5-4-6(15-12-5)8(13)10-3-2-7(9)11-14/h4,14H,2-3H2,1H3,(H2,9,11)(H,10,13)
InChIKeyJBNOSNVDCOCNGJ-UHFFFAOYSA-N
XLogP-0.15
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
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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Related Compounds

N-(3-amino-3-hydroxyiminopropyl)-N,3-dimethyl-1,2-oxazole-5-carboxamide
CID 76930119
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-3-methyl-1,2-oxazole-5-carboxamide
CID 76930113
N-(3-amino-3-hydroxyiminopropyl)-2,5-dimethylpyrazole-3-carboxamide
CID 77112141
3-methyl-N-pentyl-1,2-oxazole-5-carboxamide
CID 137320445
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 76930018
N-(4,4-dimethylpentyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 130266249
N-(3-amino-3-hydroxyiminopropyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 77113224
3-methyl-N-(2-methylprop-2-enyl)-1,2-oxazole-5-carboxamide
CID 114618847
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 77039167
N-(1-amino-1-hydroxyiminopentan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 76930016
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 107800749
N-(4-chloropentyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 106130200

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide (CID 76952846) is N-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NCCC(N)=NO)on1.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is JBNOSNVDCOCNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-5-4-6(15-12-5)8(13)10-3-2-7(9)11-14/h4,14H,2-3H2,1H3,(H2,9,11)(H,10,13).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 212.21 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 76952846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).