methyl 3-imino-2-methylidenebutanoate

C6H9NO2 — CID 91520499

IUPACmethyl 3-imino-2-methylidenebutanoate
SMILES[H]/N=C(\C)C(=C)C(=O)OC
InChIInChI=1S/C6H9NO2/c1-4(5(2)7)6(8)9-3/h7H,1H2,2-3H3/b7-5+
InChIKeyUBDPMDYTFKCUQI-FNORWQNLSA-N
MW127.14 g/mol
LogP0.76
Rot. Bonds2

About methyl 3-imino-2-methylidenebutanoate

methyl 3-imino-2-methylidenebutanoate (PubChem CID 91520499) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is methyl 3-imino-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 3-imino-2-methylidenebutanoate
PubChem CID91520499
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namemethyl 3-imino-2-methylidenebutanoate
SMILES[H]/N=C(\C)C(=C)C(=O)OC
InChIInChI=1S/C6H9NO2/c1-4(5(2)7)6(8)9-3/h7H,1H2,2-3H3/b7-5+
InChIKeyUBDPMDYTFKCUQI-FNORWQNLSA-N
XLogP0.76
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-imino-2-methylidenebutanoate?
The IUPAC name of methyl 3-imino-2-methylidenebutanoate (CID 91520499) is methyl 3-imino-2-methylidenebutanoate.
What is the SMILES notation for methyl 3-imino-2-methylidenebutanoate?
The canonical SMILES for methyl 3-imino-2-methylidenebutanoate is [H]/N=C(\C)C(=C)C(=O)OC.
What is the InChIKey of methyl 3-imino-2-methylidenebutanoate?
The InChIKey is UBDPMDYTFKCUQI-FNORWQNLSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4(5(2)7)6(8)9-3/h7H,1H2,2-3H3/b7-5+.
What are the key properties of methyl 3-imino-2-methylidenebutanoate?
methyl 3-imino-2-methylidenebutanoate has a molecular weight of 127.14 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imino-2-methylidenebutanoate is sourced from PubChem (CID 91520499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).