methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride

C14H21ClN4O3 — CID 87118739

IUPACmethylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCNCO.Cl.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C2H7NO.ClH/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-3-2-4;/h7H,1-6H2;3-4H,2H2,1H3;1H
InChIKeyLMBXHRKMIIADFE-UHFFFAOYSA-N
MW328.80 g/mol
LogP-1.24
Rot. Bonds4

About methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride

methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride (PubChem CID 87118739) has the molecular formula C14H21ClN4O3 and a molecular weight of 328.80 g/mol. Its IUPAC name is methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride.

Molecular Properties

Compound Namemethylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
PubChem CID87118739
Molecular FormulaC14H21ClN4O3
Molecular Weight328.80 g/mol
Exact Mass328.13
IUPAC Namemethylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCNCO.Cl.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C2H7NO.ClH/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-3-2-4;/h7H,1-6H2;3-4H,2H2,1H3;1H
InChIKeyLMBXHRKMIIADFE-UHFFFAOYSA-N
XLogP-1.24
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The IUPAC name of methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride (CID 87118739) is methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride.
What is the SMILES notation for methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The canonical SMILES for methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride is CNCO.Cl.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The InChIKey is LMBXHRKMIIADFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C2H7NO.ClH/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-3-2-4;/h7H,1-6H2;3-4H,2H2,1H3;1H.
What are the key properties of methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride?
methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of -1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride is sourced from PubChem (CID 87118739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).