ethyl 3-methylbenzenecarboximidate

C10H13NO — CID 13157633

IUPACethyl 3-methylbenzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(C)c1
InChIInChI=1S/C10H13NO/c1-3-12-10(11)9-6-4-5-8(2)7-9/h4-7,11H,3H2,1-2H3/b11-10-
InChIKeyJGUWYURMSOAHCP-KHPPLWFESA-N
MW163.22 g/mol
LogP2.36
Rot. Bonds2

About ethyl 3-methylbenzenecarboximidate

ethyl 3-methylbenzenecarboximidate (PubChem CID 13157633) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is ethyl 3-methylbenzenecarboximidate.

Molecular Properties

Compound Nameethyl 3-methylbenzenecarboximidate
PubChem CID13157633
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Nameethyl 3-methylbenzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(C)c1
InChIInChI=1S/C10H13NO/c1-3-12-10(11)9-6-4-5-8(2)7-9/h4-7,11H,3H2,1-2H3/b11-10-
InChIKeyJGUWYURMSOAHCP-KHPPLWFESA-N
XLogP2.36
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 3-methylbenzenecarboximidate?
The IUPAC name of ethyl 3-methylbenzenecarboximidate (CID 13157633) is ethyl 3-methylbenzenecarboximidate.
What is the SMILES notation for ethyl 3-methylbenzenecarboximidate?
The canonical SMILES for ethyl 3-methylbenzenecarboximidate is [H]/N=C(\OCC)c1cccc(C)c1.
What is the InChIKey of ethyl 3-methylbenzenecarboximidate?
The InChIKey is JGUWYURMSOAHCP-KHPPLWFESA-N. The full InChI is InChI=1S/C10H13NO/c1-3-12-10(11)9-6-4-5-8(2)7-9/h4-7,11H,3H2,1-2H3/b11-10-.
What are the key properties of ethyl 3-methylbenzenecarboximidate?
ethyl 3-methylbenzenecarboximidate has a molecular weight of 163.22 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylbenzenecarboximidate is sourced from PubChem (CID 13157633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).