ethyl 3-iminobutanimidate

C6H12N2O — CID 123700994

IUPACethyl 3-iminobutanimidate
SMILES[H]/N=C(/C/C(C)=N/[H])OCC
InChIInChI=1S/C6H12N2O/c1-3-9-6(8)4-5(2)7/h7-8H,3-4H2,1-2H3/b7-5+,8-6-
InChIKeyMSTFZCZGXAAXNK-YMBWGVAGSA-N
MW128.17 g/mol
LogP1.43
Rot. Bonds3

About ethyl 3-iminobutanimidate

ethyl 3-iminobutanimidate (PubChem CID 123700994) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is ethyl 3-iminobutanimidate.

Molecular Properties

Compound Nameethyl 3-iminobutanimidate
PubChem CID123700994
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Nameethyl 3-iminobutanimidate
SMILES[H]/N=C(/C/C(C)=N/[H])OCC
InChIInChI=1S/C6H12N2O/c1-3-9-6(8)4-5(2)7/h7-8H,3-4H2,1-2H3/b7-5+,8-6-
InChIKeyMSTFZCZGXAAXNK-YMBWGVAGSA-N
XLogP1.43
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

Butyrimidic acid, ethyl ester, hydrochloride
CID 16633
Ethyl butyrimidate hydrochloride
CID 12235055
Ethyl propanimidoate
CID 11240515
Ethyl butyrimidate
CID 16634
1-Methoxybutan-2-imine
CID 15077398
4-Methoxybutan-2-imine
CID 20765728
1-Propoxypropan-2-imine
CID 56988353
Methyl 3-iminobutanimidate
CID 57013146
Propyl propanimidate
CID 57194648
1-Ethoxypropan-2-imine
CID 59034312
Butyl ethanimidate
CID 87505293
Propyl butanimidate
CID 87507227

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iminobutanimidate?
The IUPAC name of ethyl 3-iminobutanimidate (CID 123700994) is ethyl 3-iminobutanimidate.
What is the SMILES notation for ethyl 3-iminobutanimidate?
The canonical SMILES for ethyl 3-iminobutanimidate is [H]/N=C(/C/C(C)=N/[H])OCC.
What is the InChIKey of ethyl 3-iminobutanimidate?
The InChIKey is MSTFZCZGXAAXNK-YMBWGVAGSA-N. The full InChI is InChI=1S/C6H12N2O/c1-3-9-6(8)4-5(2)7/h7-8H,3-4H2,1-2H3/b7-5+,8-6-.
What are the key properties of ethyl 3-iminobutanimidate?
ethyl 3-iminobutanimidate has a molecular weight of 128.17 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iminobutanimidate is sourced from PubChem (CID 123700994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).