methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate

C11H12FN5O2 — CID 142280302

IUPACmethyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate
SMILES[H]/N=C(C(=N/O)\OC)/C(N)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H12FN5O2/c1-19-11(17-18)9(14)10(15)16-7-2-3-8(12)6(4-7)5-13/h2-4,10,14,16,18H,15H2,1H3/b14-9-,17-11+
InChIKeyHYNYHVXWQJBRRI-IVYHHUKSSA-N
MW265.25 g/mol
LogP0.85
Rot. Bonds4

About methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate

methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate (PubChem CID 142280302) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate.

Molecular Properties

Compound Namemethyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate
PubChem CID142280302
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Namemethyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate
SMILES[H]/N=C(C(=N/O)\OC)/C(N)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H12FN5O2/c1-19-11(17-18)9(14)10(15)16-7-2-3-8(12)6(4-7)5-13/h2-4,10,14,16,18H,15H2,1H3/b14-9-,17-11+
InChIKeyHYNYHVXWQJBRRI-IVYHHUKSSA-N
XLogP0.85
TPSA127.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

2-amino-N-(3-cyano-4-fluorophenyl)-3-methoxypropanamide
CID 81088111
methyl (2R)-2-amino-2-(3-cyano-4-fluorophenyl)acetate
CID 131484786
5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318191
2-fluoro-5-(pentan-2-ylamino)benzonitrile
CID 62317133
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
CID 103247896
2-fluoro-5-(undecan-6-ylamino)benzonitrile
CID 63477977
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
2-fluoro-5-(hexan-2-ylamino)benzonitrile
CID 62317512
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
CID 62316704
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168610628

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate?
The IUPAC name of methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate (CID 142280302) is methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate.
What is the SMILES notation for methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate?
The canonical SMILES for methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate is [H]/N=C(C(=N/O)\OC)/C(N)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate?
The InChIKey is HYNYHVXWQJBRRI-IVYHHUKSSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-19-11(17-18)9(14)10(15)16-7-2-3-8(12)6(4-7)5-13/h2-4,10,14,16,18H,15H2,1H3/b14-9-,17-11+.
What are the key properties of methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate?
methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate has a molecular weight of 265.25 g/mol, XLogP of 0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate is sourced from PubChem (CID 142280302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).