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

C17H24N2O2 — CID 143272713

IUPAC3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione;ethane
SMILESC=C/C(=C\C1=C(C)CCN1c1c(N)c(=O)c1=O)CC.CC
InChIInChI=1S/C15H18N2O2.C2H6/c1-4-10(5-2)8-11-9(3)6-7-17(11)13-12(16)14(18)15(13)19;1-2/h4,8H,1,5-7,16H2,2-3H3;1-2H3/b10-8+;
InChIKeyMEHDQKDQEQSFKP-VRTOBVRTSA-N
MW288.39 g/mol
LogP2.90
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;ethane

3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione;ethane (PubChem CID 143272713) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 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;ethane.

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;ethane
PubChem CID143272713
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione;ethane
SMILESC=C/C(=C\C1=C(C)CCN1c1c(N)c(=O)c1=O)CC.CC
InChIInChI=1S/C15H18N2O2.C2H6/c1-4-10(5-2)8-11-9(3)6-7-17(11)13-12(16)14(18)15(13)19;1-2/h4,8H,1,5-7,16H2,2-3H3;1-2H3/b10-8+;
InChIKeyMEHDQKDQEQSFKP-VRTOBVRTSA-N
XLogP2.90
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.90
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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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;ethane?
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;ethane (CID 143272713) is 3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione;ethane.
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;ethane?
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;ethane is C=C/C(=C\C1=C(C)CCN1c1c(N)c(=O)c1=O)CC.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;ethane?
The InChIKey is MEHDQKDQEQSFKP-VRTOBVRTSA-N. The full InChI is InChI=1S/C15H18N2O2.C2H6/c1-4-10(5-2)8-11-9(3)6-7-17(11)13-12(16)14(18)15(13)19;1-2/h4,8H,1,5-7,16H2,2-3H3;1-2H3/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;ethane?
3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione;ethane has a molecular weight of 288.39 g/mol, XLogP of 2.90, 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;ethane is sourced from PubChem (CID 143272713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).