(Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione

C16H20N2O2 — CID 143347219

IUPAC(Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione
SMILESCCc1ccc2c(c1)CN(/C(C)=C(\N)C(=O)C(C)=O)C2
InChIInChI=1S/C16H20N2O2/c1-4-12-5-6-13-8-18(9-14(13)7-12)10(2)15(17)16(20)11(3)19/h5-7H,4,8-9,17H2,1-3H3/b15-10-
InChIKeyJXBHBZWABKGCAZ-GDNBJRDFSA-N
MW272.35 g/mol
LogP1.91
Rot. Bonds4

About (Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione

(Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione (PubChem CID 143347219) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione.

Molecular Properties

Compound Name(Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione
PubChem CID143347219
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione
SMILESCCc1ccc2c(c1)CN(/C(C)=C(\N)C(=O)C(C)=O)C2
InChIInChI=1S/C16H20N2O2/c1-4-12-5-6-13-8-18(9-14(13)7-12)10(2)15(17)16(20)11(3)19/h5-7H,4,8-9,17H2,1-3H3/b15-10-
InChIKeyJXBHBZWABKGCAZ-GDNBJRDFSA-N
XLogP1.91
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-1,3-dihydroisoindole-2-carboxylic acid
CID 143402726
(Z)-4-amino-3-(5-ethyl-1,3-dihydroisoindol-2-yl)-2-oxopent-3-enal
CID 143272665
1-(7-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143342026
2-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456802
(Z)-4-amino-5-(6-ethyl-2,3-dihydroindol-1-yl)pent-4-ene-2,3-dione
CID 143345002
(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 168898310
1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 138536083
2-(2-methyl-1,3-dihydroisoindol-5-yl)acetamide
CID 141413886
(Z)-2-amino-3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybut-2-enal
CID 88577244
1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 138530494
3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-2-amine
CID 176702451
N-[(3E)-3-aminohexa-1,3-dien-2-yl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide
CID 166944968

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione?
The IUPAC name of (Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione (CID 143347219) is (Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione.
What is the SMILES notation for (Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione?
The canonical SMILES for (Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione is CCc1ccc2c(c1)CN(/C(C)=C(\N)C(=O)C(C)=O)C2.
What is the InChIKey of (Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione?
The InChIKey is JXBHBZWABKGCAZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-12-5-6-13-8-18(9-14(13)7-12)10(2)15(17)16(20)11(3)19/h5-7H,4,8-9,17H2,1-3H3/b15-10-.
What are the key properties of (Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione?
(Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione has a molecular weight of 272.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-5-(5-ethyl-1,3-dihydroisoindol-2-yl)hex-4-ene-2,3-dione is sourced from PubChem (CID 143347219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).