3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide

C13H17N3O2 — CID 77133118

IUPAC3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide
SMILESCC(C(=O)NCC1Cc2ccccc21)C(N)=NO
InChIInChI=1S/C13H17N3O2/c1-8(12(14)16-18)13(17)15-7-10-6-9-4-2-3-5-11(9)10/h2-5,8,10,18H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyKBWDRZPADDZFMN-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.82
Rot. Bonds4

About 3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide

3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide (PubChem CID 77133118) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide
PubChem CID77133118
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide
SMILESCC(C(=O)NCC1Cc2ccccc21)C(N)=NO
InChIInChI=1S/C13H17N3O2/c1-8(12(14)16-18)13(17)15-7-10-6-9-4-2-3-5-11(9)10/h2-5,8,10,18H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyKBWDRZPADDZFMN-UHFFFAOYSA-N
XLogP0.82
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.82
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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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
(2S)-2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanamide
CID 79024332
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide
CID 54928768
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide
CID 66410203
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(4-methylphenyl)acetamide
CID 106151376
3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 122065562
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
CID 60815550
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methyl-5-oxopentanoic acid
CID 55155028
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(propan-2-ylamino)propanamide
CID 60852367
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide
CID 114292397
methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
CID 66417921

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide?
The IUPAC name of 3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide (CID 77133118) is 3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide.
What is the SMILES notation for 3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide?
The canonical SMILES for 3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide is CC(C(=O)NCC1Cc2ccccc21)C(N)=NO.
What is the InChIKey of 3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide?
The InChIKey is KBWDRZPADDZFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(12(14)16-18)13(17)15-7-10-6-9-4-2-3-5-11(9)10/h2-5,8,10,18H,6-7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of 3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide?
3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide has a molecular weight of 247.30 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide is sourced from PubChem (CID 77133118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).