2-methylpropyl 2-cyano-3-iminopropanoate

C8H12N2O2 — CID 54119748

IUPAC2-methylpropyl 2-cyano-3-iminopropanoate
SMILES[H]/N=C/C(C#N)C(=O)OCC(C)C
InChIInChI=1S/C8H12N2O2/c1-6(2)5-12-8(11)7(3-9)4-10/h3,6-7,9H,5H2,1-2H3/b9-3+
InChIKeyNMUSXTJTJYWKCC-YCRREMRBSA-N
MW168.20 g/mol
LogP0.97
Rot. Bonds4

About 2-methylpropyl 2-cyano-3-iminopropanoate

2-methylpropyl 2-cyano-3-iminopropanoate (PubChem CID 54119748) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-methylpropyl 2-cyano-3-iminopropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-cyano-3-iminopropanoate
PubChem CID54119748
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-methylpropyl 2-cyano-3-iminopropanoate
SMILES[H]/N=C/C(C#N)C(=O)OCC(C)C
InChIInChI=1S/C8H12N2O2/c1-6(2)5-12-8(11)7(3-9)4-10/h3,6-7,9H,5H2,1-2H3/b9-3+
InChIKeyNMUSXTJTJYWKCC-YCRREMRBSA-N
XLogP0.97
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-imino-2-methylpropanoate
CID 54550112
Butyl 3-imino-2-methylpropanoate
CID 53647701
Butyl 2-cyano-3-iminopropanoate
CID 53970772
Propyl 3-imino-2-methylpropanoate
CID 57167242
Ethyl 2-cyano-3-iminopropanoate
CID 78443559
Ethyl 2-cyano-3-(cyanomethylimino)propanoate
CID 123269444
Ethyl 3-imino-2-methanimidoylpropanoate
CID 123918068
2-methylpropyl (2S)-3-imino-2-methylpropanoate
CID 163685668
3-Methylbutyl 3-iminopropanoate
CID 174690203
[(2R)-2-cyano-3-ethoxy-3-oxopropylidene]azanium
CID 7070583
ethyl (2R)-2-cyano-3-iminopropanoate
CID 7070584
ethyl (2R)-2-cyano-3-(cyclopropylmethylimino)propanoate
CID 7176973

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-cyano-3-iminopropanoate?
The IUPAC name of 2-methylpropyl 2-cyano-3-iminopropanoate (CID 54119748) is 2-methylpropyl 2-cyano-3-iminopropanoate.
What is the SMILES notation for 2-methylpropyl 2-cyano-3-iminopropanoate?
The canonical SMILES for 2-methylpropyl 2-cyano-3-iminopropanoate is [H]/N=C/C(C#N)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-cyano-3-iminopropanoate?
The InChIKey is NMUSXTJTJYWKCC-YCRREMRBSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(2)5-12-8(11)7(3-9)4-10/h3,6-7,9H,5H2,1-2H3/b9-3+.
What are the key properties of 2-methylpropyl 2-cyano-3-iminopropanoate?
2-methylpropyl 2-cyano-3-iminopropanoate has a molecular weight of 168.20 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-cyano-3-iminopropanoate is sourced from PubChem (CID 54119748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).