2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C12H18N2O5 — CID 87535576

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNC(CO)(CO)CO.O=C1C=CC(=O)C(N2CC2)=C1
InChIInChI=1S/C8H7NO2.C4H11NO3/c10-6-1-2-8(11)7(5-6)9-3-4-9;5-4(1-6,2-7)3-8/h1-2,5H,3-4H2;6-8H,1-3,5H2
InChIKeyQJMIDIBUXWHCRT-UHFFFAOYSA-N
MW270.28 g/mol
LogP-2.45
Rot. Bonds4

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87535576) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87535576
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNC(CO)(CO)CO.O=C1C=CC(=O)C(N2CC2)=C1
InChIInChI=1S/C8H7NO2.C4H11NO3/c10-6-1-2-8(11)7(5-6)9-3-4-9;5-4(1-6,2-7)3-8/h1-2,5H,3-4H2;6-8H,1-3,5H2
InChIKeyQJMIDIBUXWHCRT-UHFFFAOYSA-N
XLogP-2.45
TPSA123.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_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 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87535576) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is NC(CO)(CO)CO.O=C1C=CC(=O)C(N2CC2)=C1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QJMIDIBUXWHCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.C4H11NO3/c10-6-1-2-8(11)7(5-6)9-3-4-9;5-4(1-6,2-7)3-8/h1-2,5H,3-4H2;6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 270.28 g/mol, XLogP of -2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87535576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).