(5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol

C12H12ClN3O4 — CID 171644713

IUPAC(5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol
SMILES[H]/N=C/c1cc(Cl)c(OC(O)(O)c2cc(C)on2)cc1N
InChIInChI=1S/C12H12ClN3O4/c1-6-2-11(16-20-6)12(17,18)19-10-4-9(15)7(5-14)3-8(10)13/h2-5,14,17-18H,15H2,1H3/b14-5+
InChIKeyLXEARKWGAQNKGS-LHHJGKSTSA-N
MW297.70 g/mol
LogP1.39
Rot. Bonds4

About (5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol

(5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol (PubChem CID 171644713) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is (5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol.

Molecular Properties

Compound Name(5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol
PubChem CID171644713
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Name(5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol
SMILES[H]/N=C/c1cc(Cl)c(OC(O)(O)c2cc(C)on2)cc1N
InChIInChI=1S/C12H12ClN3O4/c1-6-2-11(16-20-6)12(17,18)19-10-4-9(15)7(5-14)3-8(10)13/h2-5,14,17-18H,15H2,1H3/b14-5+
InChIKeyLXEARKWGAQNKGS-LHHJGKSTSA-N
XLogP1.39
TPSA125.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol?
The IUPAC name of (5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol (CID 171644713) is (5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol.
What is the SMILES notation for (5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol?
The canonical SMILES for (5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol is [H]/N=C/c1cc(Cl)c(OC(O)(O)c2cc(C)on2)cc1N.
What is the InChIKey of (5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol?
The InChIKey is LXEARKWGAQNKGS-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-6-2-11(16-20-6)12(17,18)19-10-4-9(15)7(5-14)3-8(10)13/h2-5,14,17-18H,15H2,1H3/b14-5+.
What are the key properties of (5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol?
(5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol has a molecular weight of 297.70 g/mol, XLogP of 1.39, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-chloro-4-methanimidoylphenoxy)-(5-methyl-1,2-oxazol-3-yl)methanediol is sourced from PubChem (CID 171644713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).