methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate

C10H15N3O3 — CID 108820474

IUPACmethyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate
SMILESCCCNC(=O)/C(C#N)=C\NCC(=O)OC
InChIInChI=1S/C10H15N3O3/c1-3-4-13-10(15)8(5-11)6-12-7-9(14)16-2/h6,12H,3-4,7H2,1-2H3,(H,13,15)/b8-6-
InChIKeyPEIMEOJTSBFLAB-VURMDHGXSA-N
MW225.25 g/mol
LogP-0.32
Rot. Bonds6

About methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate

methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate (PubChem CID 108820474) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate
PubChem CID108820474
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate
SMILESCCCNC(=O)/C(C#N)=C\NCC(=O)OC
InChIInChI=1S/C10H15N3O3/c1-3-4-13-10(15)8(5-11)6-12-7-9(14)16-2/h6,12H,3-4,7H2,1-2H3,(H,13,15)/b8-6-
InChIKeyPEIMEOJTSBFLAB-VURMDHGXSA-N
XLogP-0.32
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
4-[[(Z)-2-cyano-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoyl]amino]butanoic acid
CID 108846108
ethyl 2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]acetate
CID 108829411
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pentylamino)prop-2-enamide
CID 108833334
methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108836093
(Z)-2-cyano-N-propyl-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108820282
methyl 3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108829409
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-propylprop-2-enamide
CID 108820427
2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
CID 108844077
3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108833555
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833537
2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid
CID 108820232

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate (CID 108820474) is methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate is CCCNC(=O)/C(C#N)=C\NCC(=O)OC.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate?
The InChIKey is PEIMEOJTSBFLAB-VURMDHGXSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-3-4-13-10(15)8(5-11)6-12-7-9(14)16-2/h6,12H,3-4,7H2,1-2H3,(H,13,15)/b8-6-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate?
methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate has a molecular weight of 225.25 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate is sourced from PubChem (CID 108820474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).