ethylbenzene;guanidine;methyl acetate

C12H21N3O2 — CID 174603954

IUPACethylbenzene;guanidine;methyl acetate
SMILESCCc1ccccc1.COC(C)=O.[H]N=C(N)N
InChIInChI=1S/C8H10.C3H6O2.CH5N3/c1-2-8-6-4-3-5-7-8;1-3(4)5-2;2-1(3)4/h3-7H,2H2,1H3;1-2H3;(H5,2,3,4)
InChIKeyVFVZKUPLRPMMST-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.27
Rot. Bonds1

About ethylbenzene;guanidine;methyl acetate

ethylbenzene;guanidine;methyl acetate (PubChem CID 174603954) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethylbenzene;guanidine;methyl acetate.

Molecular Properties

Compound Nameethylbenzene;guanidine;methyl acetate
PubChem CID174603954
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethylbenzene;guanidine;methyl acetate
SMILESCCc1ccccc1.COC(C)=O.[H]N=C(N)N
InChIInChI=1S/C8H10.C3H6O2.CH5N3/c1-2-8-6-4-3-5-7-8;1-3(4)5-2;2-1(3)4/h3-7H,2H2,1H3;1-2H3;(H5,2,3,4)
InChIKeyVFVZKUPLRPMMST-UHFFFAOYSA-N
XLogP1.27
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethylbenzene;guanidine;methyl acetate?
The IUPAC name of ethylbenzene;guanidine;methyl acetate (CID 174603954) is ethylbenzene;guanidine;methyl acetate.
What is the SMILES notation for ethylbenzene;guanidine;methyl acetate?
The canonical SMILES for ethylbenzene;guanidine;methyl acetate is CCc1ccccc1.COC(C)=O.[H]N=C(N)N.
What is the InChIKey of ethylbenzene;guanidine;methyl acetate?
The InChIKey is VFVZKUPLRPMMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C3H6O2.CH5N3/c1-2-8-6-4-3-5-7-8;1-3(4)5-2;2-1(3)4/h3-7H,2H2,1H3;1-2H3;(H5,2,3,4).
What are the key properties of ethylbenzene;guanidine;methyl acetate?
ethylbenzene;guanidine;methyl acetate has a molecular weight of 239.32 g/mol, XLogP of 1.27, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;guanidine;methyl acetate is sourced from PubChem (CID 174603954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).