ethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate

C11H18N2O2 — CID 91510762

IUPACethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate
SMILESCC.CO/C(N)=N\c1cc(C)ccc1O
InChIInChI=1S/C9H12N2O2.C2H6/c1-6-3-4-8(12)7(5-6)11-9(10)13-2;1-2/h3-5,12H,1-2H3,(H2,10,11);1-2H3
InChIKeyBYSPCWJVPKSLBJ-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.32
Rot. Bonds1

About ethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate

ethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate (PubChem CID 91510762) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate.

Molecular Properties

Compound Nameethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate
PubChem CID91510762
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate
SMILESCC.CO/C(N)=N\c1cc(C)ccc1O
InChIInChI=1S/C9H12N2O2.C2H6/c1-6-3-4-8(12)7(5-6)11-9(10)13-2;1-2/h3-5,12H,1-2H3,(H2,10,11);1-2H3
InChIKeyBYSPCWJVPKSLBJ-UHFFFAOYSA-N
XLogP2.32
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate?
The IUPAC name of ethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate (CID 91510762) is ethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate.
What is the SMILES notation for ethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate?
The canonical SMILES for ethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate is CC.CO/C(N)=N\c1cc(C)ccc1O.
What is the InChIKey of ethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate?
The InChIKey is BYSPCWJVPKSLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.C2H6/c1-6-3-4-8(12)7(5-6)11-9(10)13-2;1-2/h3-5,12H,1-2H3,(H2,10,11);1-2H3.
What are the key properties of ethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate?
ethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate has a molecular weight of 210.28 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N'-(2-hydroxy-5-methylphenyl)carbamimidate is sourced from PubChem (CID 91510762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).