diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde

C8H13N5O3 — CID 174188033

IUPACdiaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde
SMILESNN1NC1(N)N.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O3.CH7N5/c8-4-5-1-2-6(9)7(10)3-5;2-1(3)5-6(1)4/h1-4,9-10H;5H,2-4H2
InChIKeyWGSCQNYWPFTXJP-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.88
Rot. Bonds1

About diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde

diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde (PubChem CID 174188033) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde.

Molecular Properties

Compound Namediaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde
PubChem CID174188033
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Namediaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde
SMILESNN1NC1(N)N.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O3.CH7N5/c8-4-5-1-2-6(9)7(10)3-5;2-1(3)5-6(1)4/h1-4,9-10H;5H,2-4H2
InChIKeyWGSCQNYWPFTXJP-UHFFFAOYSA-N
XLogP-1.88
TPSA160.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

3,4-Dihydroxybenzaldehyde
CID 8768
Actinium;3,4-dihydroxybenzaldehyde
CID 20596648
3,4-Dihydroxybenzaldehyde;ethane
CID 54258106
3,4-Dideuteriooxybenzaldehyde
CID 57734005
3,4-Dihydroxybenzaldehyde;rutherfordium
CID 59432210
3,4-Dihydroxybenzaldehyde;propan-2-one
CID 88651301
3-Hydroxy-4-methylperoxybenzaldehyde
CID 122661853
3,4-Dihydroxybenzaldehyde-d3
CID 131849967
4-Hydroxy-3-methylperoxybenzaldehyde
CID 131965744
3,4-Dihydroxybenzaldehyde;hydrate
CID 141420943
3,4-Dihydroxybenzaldehyde;heptane
CID 143904261
3,4-Dihydroxybenzaldehyde;methanamine
CID 144004016

Frequently Asked Questions

What is the IUPAC name of diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde?
The IUPAC name of diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde (CID 174188033) is diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde.
What is the SMILES notation for diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde?
The canonical SMILES for diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde is NN1NC1(N)N.O=Cc1ccc(O)c(O)c1.
What is the InChIKey of diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde?
The InChIKey is WGSCQNYWPFTXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.CH7N5/c8-4-5-1-2-6(9)7(10)3-5;2-1(3)5-6(1)4/h1-4,9-10H;5H,2-4H2.
What are the key properties of diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde?
diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde has a molecular weight of 227.22 g/mol, XLogP of -1.88, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde is sourced from PubChem (CID 174188033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).