N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C13H17N3O2 — CID 77136004

IUPACN-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(C)(NC(=O)C1Cc2ccccc21)C(N)=NO
InChIInChI=1S/C13H17N3O2/c1-13(2,12(14)16-18)15-11(17)10-7-8-5-3-4-6-9(8)10/h3-6,10,18H,7H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyPHQGFRYCTOWBNK-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.97
Rot. Bonds3

About N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 77136004) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID77136004
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(C)(NC(=O)C1Cc2ccccc21)C(N)=NO
InChIInChI=1S/C13H17N3O2/c1-13(2,12(14)16-18)15-11(17)10-7-8-5-3-4-6-9(8)10/h3-6,10,18H,7H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyPHQGFRYCTOWBNK-UHFFFAOYSA-N
XLogP0.97
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 77136004) is N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CC(C)(NC(=O)C1Cc2ccccc21)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is PHQGFRYCTOWBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2,12(14)16-18)15-11(17)10-7-8-5-3-4-6-9(8)10/h3-6,10,18H,7H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 77136004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).