ethane;1-methyl-1-(2-oxopropyl)guanidine

C7H17N3O — CID 143126704

IUPACethane;1-methyl-1-(2-oxopropyl)guanidine
SMILESCC.[H]/N=C(\N)N(C)CC(C)=O
InChIInChI=1S/C5H11N3O.C2H6/c1-4(9)3-8(2)5(6)7;1-2/h3H2,1-2H3,(H3,6,7);1-2H3
InChIKeyYALZMBNLDNXWJX-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.43
Rot. Bonds2

About ethane;1-methyl-1-(2-oxopropyl)guanidine

ethane;1-methyl-1-(2-oxopropyl)guanidine (PubChem CID 143126704) has the molecular formula C7H17N3O and a molecular weight of 159.23 g/mol. Its IUPAC name is ethane;1-methyl-1-(2-oxopropyl)guanidine.

Molecular Properties

Compound Nameethane;1-methyl-1-(2-oxopropyl)guanidine
PubChem CID143126704
Molecular FormulaC7H17N3O
Molecular Weight159.23 g/mol
Exact Mass159.14
IUPAC Nameethane;1-methyl-1-(2-oxopropyl)guanidine
SMILESCC.[H]/N=C(\N)N(C)CC(C)=O
InChIInChI=1S/C5H11N3O.C2H6/c1-4(9)3-8(2)5(6)7;1-2/h3H2,1-2H3,(H3,6,7);1-2H3
InChIKeyYALZMBNLDNXWJX-UHFFFAOYSA-N
XLogP0.43
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.43
H-Bond Donors ≤ 52
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 ethane;1-methyl-1-(2-oxopropyl)guanidine?
The IUPAC name of ethane;1-methyl-1-(2-oxopropyl)guanidine (CID 143126704) is ethane;1-methyl-1-(2-oxopropyl)guanidine.
What is the SMILES notation for ethane;1-methyl-1-(2-oxopropyl)guanidine?
The canonical SMILES for ethane;1-methyl-1-(2-oxopropyl)guanidine is CC.[H]/N=C(\N)N(C)CC(C)=O.
What is the InChIKey of ethane;1-methyl-1-(2-oxopropyl)guanidine?
The InChIKey is YALZMBNLDNXWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O.C2H6/c1-4(9)3-8(2)5(6)7;1-2/h3H2,1-2H3,(H3,6,7);1-2H3.
What are the key properties of ethane;1-methyl-1-(2-oxopropyl)guanidine?
ethane;1-methyl-1-(2-oxopropyl)guanidine has a molecular weight of 159.23 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-1-(2-oxopropyl)guanidine is sourced from PubChem (CID 143126704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).