3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione

C15H18N2O2 — CID 143272714

IUPAC3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione
SMILESC=C/C(=C\C1=C(C)CCN1c1c(N)c(=O)c1=O)CC
InChIInChI=1S/C15H18N2O2/c1-4-10(5-2)8-11-9(3)6-7-17(11)13-12(16)14(18)15(13)19/h4,8H,1,5-7,16H2,2-3H3/b10-8+
InChIKeyVFSOPTLXXUPDPI-CSKARUKUSA-N
MW258.32 g/mol
LogP1.87
Rot. Bonds4

About 3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione

3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 143272714) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID143272714
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione
SMILESC=C/C(=C\C1=C(C)CCN1c1c(N)c(=O)c1=O)CC
InChIInChI=1S/C15H18N2O2/c1-4-10(5-2)8-11-9(3)6-7-17(11)13-12(16)14(18)15(13)19/h4,8H,1,5-7,16H2,2-3H3/b10-8+
InChIKeyVFSOPTLXXUPDPI-CSKARUKUSA-N
XLogP1.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium
CID 90677999
N-methyl-3-oxo-2-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboxamide
CID 118454469
1-oxo-3,5-dihydro-2H-indolizine-8-carboxamide
CID 141282377
3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione;ethane
CID 143272713
3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one
CID 143273198
3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane
CID 143343445
3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane
CID 143346182
3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane
CID 143587558
3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane
CID 143601976
3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene
CID 143748205
ethane;5-ethenyl-4-[(Z)-prop-1-enyl]-1,2-dihydropyrrol-3-one
CID 144962207
3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione
CID 143343446

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione (CID 143272714) is 3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione is C=C/C(=C\C1=C(C)CCN1c1c(N)c(=O)c1=O)CC.
What is the InChIKey of 3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is VFSOPTLXXUPDPI-CSKARUKUSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-4-10(5-2)8-11-9(3)6-7-17(11)13-12(16)14(18)15(13)19/h4,8H,1,5-7,16H2,2-3H3/b10-8+.
What are the key properties of 3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione?
3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 258.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 143272714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).