ethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate

C14H21BrN2O2 — CID 164594086

IUPACethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate
SMILESC/C=N/C(C(=O)OCC)=C(CCC)/N=C/C(Br)=C\C
InChIInChI=1S/C14H21BrN2O2/c1-5-9-12(17-10-11(15)6-2)13(16-7-3)14(18)19-8-4/h6-7,10H,5,8-9H2,1-4H3/b11-6+,13-12+,16-7+,17-10+
InChIKeyLAPYHVCXLXPAJO-ZIBBSWGFSA-N
MW329.24 g/mol
LogP4.02
Rot. Bonds7

About ethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate

ethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate (PubChem CID 164594086) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is ethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate
PubChem CID164594086
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Nameethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate
SMILESC/C=N/C(C(=O)OCC)=C(CCC)/N=C/C(Br)=C\C
InChIInChI=1S/C14H21BrN2O2/c1-5-9-12(17-10-11(15)6-2)13(16-7-3)14(18)19-8-4/h6-7,10H,5,8-9H2,1-4H3/b11-6+,13-12+,16-7+,17-10+
InChIKeyLAPYHVCXLXPAJO-ZIBBSWGFSA-N
XLogP4.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate
CID 143409146
ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate
CID 143807792
ethylideneurea;ethyl 2-methylprop-2-enoate
CID 175474375
1-ethoxy-3-ethylideneurea
CID 141099937
ethyl 3-methyl-2-(methylideneamino)but-2-enoate
CID 45082132
ethyl 2-sulfanylidenepentanoate
CID 155729292
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate
CID 87523307
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
CID 159370772
CID 159370772
ethyl (2Z)-2-ethylidene-3-oxopentanoate
CID 58198751
diethyl 2-ethyl-3-propylbut-2-enedioate
CID 123725438

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate?
The IUPAC name of ethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate (CID 164594086) is ethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate?
The canonical SMILES for ethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate is C/C=N/C(C(=O)OCC)=C(CCC)/N=C/C(Br)=C\C.
What is the InChIKey of ethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate?
The InChIKey is LAPYHVCXLXPAJO-ZIBBSWGFSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-5-9-12(17-10-11(15)6-2)13(16-7-3)14(18)19-8-4/h6-7,10H,5,8-9H2,1-4H3/b11-6+,13-12+,16-7+,17-10+.
What are the key properties of ethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate?
ethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate has a molecular weight of 329.24 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[(E)-2-bromobut-2-enylidene]amino]-2-(ethylideneamino)hex-2-enoate is sourced from PubChem (CID 164594086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).