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

C15H16N2O2 — CID 143344035

IUPAC3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione
SMILESC=C/C(=C\c1c(C)ccn1-c1c(N)c(=O)c1=O)CC
InChIInChI=1S/C15H16N2O2/c1-4-10(5-2)8-11-9(3)6-7-17(11)13-12(16)14(18)15(13)19/h4,6-8H,1,5,16H2,2-3H3/b10-8+
InChIKeySBFFIZQSJOIYDR-CSKARUKUSA-N
MW256.30 g/mol
LogP1.94
Rot. Bonds4

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

3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 143344035) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID143344035
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione
SMILESC=C/C(=C\c1c(C)ccn1-c1c(N)c(=O)c1=O)CC
InChIInChI=1S/C15H16N2O2/c1-4-10(5-2)8-11-9(3)6-7-17(11)13-12(16)14(18)15(13)19/h4,6-8H,1,5,16H2,2-3H3/b10-8+
InChIKeySBFFIZQSJOIYDR-CSKARUKUSA-N
XLogP1.94
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.94
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-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione (CID 143344035) is 3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione is C=C/C(=C\c1c(C)ccn1-c1c(N)c(=O)c1=O)CC.
What is the InChIKey of 3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is SBFFIZQSJOIYDR-CSKARUKUSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-4-10(5-2)8-11-9(3)6-7-17(11)13-12(16)14(18)15(13)19/h4,6-8H,1,5,16H2,2-3H3/b10-8+.
What are the key properties of 3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione?
3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 256.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylpyrrol-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 143344035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).