3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine

C21H27N3O5 — CID 142256697

IUPAC3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine
SMILESC#CCCCN(C)C(=O)/C=C\C=O.C#CCNC.O=CCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO2.C7H7NO3.C4H7N/c1-3-4-5-8-11(2)10(13)7-6-9-12;9-5-1-4-8-6(10)2-3-7(8)11;1-3-4-5-2/h1,6-7,9H,4-5,8H2,2H3;2-3,5H,1,4H2;1,5H,4H2,2H3/b7-6-;;
InChIKeyLHWPVPHKXQRIOV-AQTVDGORSA-N
MW401.46 g/mol
LogP-0.05
Rot. Bonds9

About 3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine

3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine (PubChem CID 142256697) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine
PubChem CID142256697
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine
SMILESC#CCCCN(C)C(=O)/C=C\C=O.C#CCNC.O=CCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO2.C7H7NO3.C4H7N/c1-3-4-5-8-11(2)10(13)7-6-9-12;9-5-1-4-8-6(10)2-3-7(8)11;1-3-4-5-2/h1,6-7,9H,4-5,8H2,2H3;2-3,5H,1,4H2;1,5H,4H2,2H3/b7-6-;;
InChIKeyLHWPVPHKXQRIOV-AQTVDGORSA-N
XLogP-0.05
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine (CID 142256697) is 3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine is C#CCCCN(C)C(=O)/C=C\C=O.C#CCNC.O=CCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine?
The InChIKey is LHWPVPHKXQRIOV-AQTVDGORSA-N. The full InChI is InChI=1S/C10H13NO2.C7H7NO3.C4H7N/c1-3-4-5-8-11(2)10(13)7-6-9-12;9-5-1-4-8-6(10)2-3-7(8)11;1-3-4-5-2/h1,6-7,9H,4-5,8H2,2H3;2-3,5H,1,4H2;1,5H,4H2,2H3/b7-6-;;.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine?
3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine has a molecular weight of 401.46 g/mol, XLogP of -0.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propanal;(Z)-N-methyl-4-oxo-N-pent-4-ynylbut-2-enamide;N-methylprop-2-yn-1-amine is sourced from PubChem (CID 142256697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).