N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide

C11H14FN3O2 — CID 76985782

IUPACN-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)NCCC(N)=NO
InChIInChI=1S/C11H14FN3O2/c1-7-2-3-8(12)6-9(7)11(16)14-5-4-10(13)15-17/h2-3,6,17H,4-5H2,1H3,(H2,13,15)(H,14,16)
InChIKeyAWLRFHPTZYCAGK-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.00
Rot. Bonds4

About N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide

N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide (PubChem CID 76985782) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide
PubChem CID76985782
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)NCCC(N)=NO
InChIInChI=1S/C11H14FN3O2/c1-7-2-3-8(12)6-9(7)11(16)14-5-4-10(13)15-17/h2-3,6,17H,4-5H2,1H3,(H2,13,15)(H,14,16)
InChIKeyAWLRFHPTZYCAGK-UHFFFAOYSA-N
XLogP1.00
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.00
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-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide
CID 81477532
N-(5-amino-5-oxopentyl)-5-fluoro-2-methylbenzamide
CID 84594465
N-(3-amino-3-hydroxyiminopropyl)-2-fluorobenzamide
CID 76952740
N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide
CID 77036797
N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide
CID 76948110
N-(3-amino-3-hydroxyiminopropyl)-5-bromo-2-fluorobenzamide
CID 76953114
N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide
CID 77036778
N-(3-amino-2-hydroxy-3-oxopropyl)-5-fluoro-2-methylbenzamide
CID 107261331
7-[(5-fluoro-2-methylbenzoyl)amino]heptanoic acid
CID 62034426
N-(4-bromobutyl)-5-fluoro-2-methylbenzamide
CID 106845986
5-fluoro-N-(6-hydroxyhexyl)-2-methylbenzamide
CID 103919616
N-[2-(4-aminophenyl)ethyl]-5-fluoro-2-methylbenzamide
CID 63048750

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide (CID 76985782) is N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)NCCC(N)=NO.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide?
The InChIKey is AWLRFHPTZYCAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2/c1-7-2-3-8(12)6-9(7)11(16)14-5-4-10(13)15-17/h2-3,6,17H,4-5H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide?
N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide has a molecular weight of 239.25 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 76985782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).