1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione

C15H16N2O2 — CID 170496696

IUPAC1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione
SMILESCNCCC=Cc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C15H16N2O2/c1-16-11-3-2-4-12-5-7-13(8-6-12)17-14(18)9-10-15(17)19/h2,4-10,16H,3,11H2,1H3
InChIKeyNTPFGDRTUXZXJX-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.74
Rot. Bonds5

About 1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione

1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione (PubChem CID 170496696) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione
PubChem CID170496696
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione
SMILESCNCCC=Cc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C15H16N2O2/c1-16-11-3-2-4-12-5-7-13(8-6-12)17-14(18)9-10-15(17)19/h2,4-10,16H,3,11H2,1H3
InChIKeyNTPFGDRTUXZXJX-UHFFFAOYSA-N
XLogP1.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione
CID 170479284
(E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal
CID 170496048
1-[4-(4-azidobut-1-enyl)phenyl]pyrrole-2,5-dione
CID 170486222
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
4-[4-(aminomethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170495473
4-(4-ethoxyphenyl)-N-methylbut-3-en-1-amine
CID 79593374
N-[4-[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]ethenyl]phenyl]acetamide
CID 140501091
1-[4-(methylamino)phenyl]pyrrole-2,5-dione
CID 86170375
tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496655
ethyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496854
N-methyl-4-(6-methyl-3-pyridinyl)but-3-en-1-amine
CID 54149645
N-methylmethanamine;molecular hydrogen;1-phenylpyrrole-2,5-dione
CID 145056952

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione (CID 170496696) is 1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione is CNCCC=Cc1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione?
The InChIKey is NTPFGDRTUXZXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-16-11-3-2-4-12-5-7-13(8-6-12)17-14(18)9-10-15(17)19/h2,4-10,16H,3,11H2,1H3.
What are the key properties of 1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione?
1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione has a molecular weight of 256.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 170496696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).