N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C19H26N4O6 — CID 87330065

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESC=CC(=O)NC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C7H13NO4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-6(12)8-7(3-9,4-10)5-11/h7H,1-6H2;2,9-11H,1,3-5H2,(H,8,12)
InChIKeyPEBBSTYMWNTKBA-UHFFFAOYSA-N
MW406.44 g/mol
LogP-2.82
Rot. Bonds8

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87330065) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87330065
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESC=CC(=O)NC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C7H13NO4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-6(12)8-7(3-9,4-10)5-11/h7H,1-6H2;2,9-11H,1,3-5H2,(H,8,12)
InChIKeyPEBBSTYMWNTKBA-UHFFFAOYSA-N
XLogP-2.82
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 5-2.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87330065) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is C=CC(=O)NC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PEBBSTYMWNTKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C7H13NO4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-6(12)8-7(3-9,4-10)5-11/h7H,1-6H2;2,9-11H,1,3-5H2,(H,8,12).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 406.44 g/mol, XLogP of -2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87330065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).