methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate

C9H13NO2 — CID 143228656

IUPACmethyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C(N)=C(\C=C/C)C(=O)OC
InChIInChI=1S/C9H13NO2/c1-4-6-7(8(10)5-2)9(11)12-3/h4-6H,2,10H2,1,3H3/b6-4-,8-7-
InChIKeyKNHAEQMFGASAAJ-MOIRPGTBSA-N
MW167.21 g/mol
LogP1.13
Rot. Bonds3

About methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate

methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate (PubChem CID 143228656) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
PubChem CID143228656
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C(N)=C(\C=C/C)C(=O)OC
InChIInChI=1S/C9H13NO2/c1-4-6-7(8(10)5-2)9(11)12-3/h4-6H,2,10H2,1,3H3/b6-4-,8-7-
InChIKeyKNHAEQMFGASAAJ-MOIRPGTBSA-N
XLogP1.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The IUPAC name of methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate (CID 143228656) is methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The canonical SMILES for methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate is C=C/C(N)=C(\C=C/C)C(=O)OC.
What is the InChIKey of methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The InChIKey is KNHAEQMFGASAAJ-MOIRPGTBSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-6-7(8(10)5-2)9(11)12-3/h4-6H,2,10H2,1,3H3/b6-4-,8-7-.
What are the key properties of methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate has a molecular weight of 167.21 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 143228656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).