N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide

C11H14FN3O2 — CID 81477532

IUPACN-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC/C(N)=N/O)c1F
InChIInChI=1S/C11H14FN3O2/c1-7-3-2-4-8(10(7)12)11(16)14-6-5-9(13)15-17/h2-4,17H,5-6H2,1H3,(H2,13,15)(H,14,16)
InChIKeyBVQZWLWHIKIYCF-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.00
Rot. Bonds4

About N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide (PubChem CID 81477532) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide
PubChem CID81477532
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC/C(N)=N/O)c1F
InChIInChI=1S/C11H14FN3O2/c1-7-3-2-4-8(10(7)12)11(16)14-6-5-9(13)15-17/h2-4,17H,5-6H2,1H3,(H2,13,15)(H,14,16)
InChIKeyBVQZWLWHIKIYCF-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-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide
CID 76948110
N-(3-amino-3-hydroxyiminopropyl)-2-fluorobenzamide
CID 76952740
N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide
CID 76985782
N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide
CID 107983695
2-[(2-fluoro-3-methylbenzoyl)amino]ethyl carbamate
CID 83210686
N-(2-amino-2-hydroxyiminoethyl)-2,3-difluorobenzamide
CID 76948126
2-fluoro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 113351832
N-decyl-2-fluoro-3-methylbenzamide
CID 81479719
N-(5-bromopentyl)-2-fluoro-3-methylbenzamide
CID 107322114
N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 76948281
N-(3-amino-3-hydroxyiminopropyl)-5-bromo-2-fluorobenzamide
CID 76953114
N-[3-(butan-2-ylamino)-3-oxopropyl]-2-fluoro-3-methylbenzamide
CID 80718445

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide (CID 81477532) is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide is Cc1cccc(C(=O)NCC/C(N)=N/O)c1F.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide?
The InChIKey is BVQZWLWHIKIYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2/c1-7-3-2-4-8(10(7)12)11(16)14-6-5-9(13)15-17/h2-4,17H,5-6H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide?
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-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-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 81477532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).