methyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate

C8H8N2O4 — CID 137181050

IUPACmethyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate
SMILES[H]/N=C1\C(=O)C=C(N)C(O)=C1C(=O)OC
InChIInChI=1S/C8H8N2O4/c1-14-8(13)5-6(10)4(11)2-3(9)7(5)12/h2,10,12H,9H2,1H3/b10-6+
InChIKeyIWVNMIRAUFETOK-UXBLZVDNSA-N
MW196.16 g/mol
LogP-0.58
Rot. Bonds1

About methyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate

methyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate (PubChem CID 137181050) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is methyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate
PubChem CID137181050
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Namemethyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate
SMILES[H]/N=C1\C(=O)C=C(N)C(O)=C1C(=O)OC
InChIInChI=1S/C8H8N2O4/c1-14-8(13)5-6(10)4(11)2-3(9)7(5)12/h2,10,12H,9H2,1H3/b10-6+
InChIKeyIWVNMIRAUFETOK-UXBLZVDNSA-N
XLogP-0.58
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate (CID 137181050) is methyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate is [H]/N=C1\C(=O)C=C(N)C(O)=C1C(=O)OC.
What is the InChIKey of methyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is IWVNMIRAUFETOK-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-14-8(13)5-6(10)4(11)2-3(9)7(5)12/h2,10,12H,9H2,1H3/b10-6+.
What are the key properties of methyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate?
methyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 196.16 g/mol, XLogP of -0.58, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-hydroxy-6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 137181050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).