1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine

C12H10F3N5O2 — CID 135822263

IUPAC1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine
SMILESNC(=N/N=C/c1c[nH]c2cc(C(F)(F)F)ccc2c1=O)NO
InChIInChI=1S/C12H10F3N5O2/c13-12(14,15)7-1-2-8-9(3-7)17-4-6(10(8)21)5-18-19-11(16)20-22/h1-5,22H,(H,17,21)(H3,16,19,20)/b18-5+
InChIKeyXISOYJXDSIPIEK-BLLMUTORSA-N
MW313.24 g/mol
LogP1.17
Rot. Bonds2

About 1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine

1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine (PubChem CID 135822263) has the molecular formula C12H10F3N5O2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine
PubChem CID135822263
Molecular FormulaC12H10F3N5O2
Molecular Weight313.24 g/mol
Exact Mass313.08
IUPAC Name1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine
SMILESNC(=N/N=C/c1c[nH]c2cc(C(F)(F)F)ccc2c1=O)NO
InChIInChI=1S/C12H10F3N5O2/c13-12(14,15)7-1-2-8-9(3-7)17-4-6(10(8)21)5-18-19-11(16)20-22/h1-5,22H,(H,17,21)(H3,16,19,20)/b18-5+
InChIKeyXISOYJXDSIPIEK-BLLMUTORSA-N
XLogP1.17
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-2-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 171927858
2-[[2,4-bis(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 86598831
4-oxo-N-(2-oxo-1-phenylethyl)-7-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 54555340
2-[(E)-(4-bromo-2-fluorophenyl)methylideneamino]-1-hydroxyguanidine
CID 139982870
2-[(4-bromo-2-fluorophenyl)methylideneamino]-1-hydroxyguanidine
CID 91185838
2-amino-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 115073427
N,N-dimethyl-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-sulfonamide
CID 174531377
methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 11818094
1-hydroxy-2-[(2-hydroxyphenyl)methylideneamino]guanidine
CID 142114039
1,2-bis[(Z)-1H-indol-3-ylmethylideneamino]guanidine
CID 136742284
1-(dihydroxyamino)-2-(1H-indol-3-ylmethylideneamino)guanidine
CID 3913229
1,2-bis[(Z)-1H-indol-3-ylmethylideneamino]guanidine;hydrochloride
CID 135915344

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine?
The IUPAC name of 1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine (CID 135822263) is 1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine.
What is the SMILES notation for 1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine?
The canonical SMILES for 1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine is NC(=N/N=C/c1c[nH]c2cc(C(F)(F)F)ccc2c1=O)NO.
What is the InChIKey of 1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine?
The InChIKey is XISOYJXDSIPIEK-BLLMUTORSA-N. The full InChI is InChI=1S/C12H10F3N5O2/c13-12(14,15)7-1-2-8-9(3-7)17-4-6(10(8)21)5-18-19-11(16)20-22/h1-5,22H,(H,17,21)(H3,16,19,20)/b18-5+.
What are the key properties of 1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine?
1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine has a molecular weight of 313.24 g/mol, XLogP of 1.17, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine is sourced from PubChem (CID 135822263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).