2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline

C12H13N3O2 — CID 70450915

IUPAC2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline
SMILESCOc1ccc(OC)c(N)c1.c1nc2cnc1-2
InChIInChI=1S/C8H11NO2.C4H2N2/c1-10-6-3-4-8(11-2)7(9)5-6;1-3-4(5-1)2-6-3/h3-5H,9H2,1-2H3;1-2H
InChIKeyZBPFPWPVOQTIAB-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.74
Rot. Bonds2

About 2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline

2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline (PubChem CID 70450915) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline.

Molecular Properties

Compound Name2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline
PubChem CID70450915
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline
SMILESCOc1ccc(OC)c(N)c1.c1nc2cnc1-2
InChIInChI=1S/C8H11NO2.C4H2N2/c1-10-6-3-4-8(11-2)7(9)5-6;1-3-4(5-1)2-6-3/h3-5H,9H2,1-2H3;1-2H
InChIKeyZBPFPWPVOQTIAB-UHFFFAOYSA-N
XLogP1.74
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethoxyaniline;molecular hydrogen
CID 159599481
5-methoxy-2-(2,2,2-trifluoroethoxy)aniline
CID 16777766
2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxyaniline
CID 106436579
2-methoxy-5-octoxyaniline
CID 103201140
5-methoxy-2-nonoxyaniline
CID 43128995
2-methoxy-5-propan-2-yloxyaniline
CID 10081024
2-[(5-chloro-2-pyridinyl)oxy]-5-methoxyaniline
CID 43173743
2-[(3,5-dibromo-2-pyridinyl)oxy]-5-methoxyaniline
CID 113413727
5-methoxy-2-(pyridin-2-ylmethoxy)aniline
CID 16775223
2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-5-methoxyaniline
CID 105367213
5-methoxy-2-[2-(2-methoxy-4-methylphenoxy)ethoxy]aniline
CID 39427298
5-[(3-bromo-5-methyl-2-pyridinyl)oxy]-2-methoxyaniline
CID 103201979

Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline?
The IUPAC name of 2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline (CID 70450915) is 2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline.
What is the SMILES notation for 2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline?
The canonical SMILES for 2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline is COc1ccc(OC)c(N)c1.c1nc2cnc1-2.
What is the InChIKey of 2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline?
The InChIKey is ZBPFPWPVOQTIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C4H2N2/c1-10-6-3-4-8(11-2)7(9)5-6;1-3-4(5-1)2-6-3/h3-5H,9H2,1-2H3;1-2H.
What are the key properties of 2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline?
2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline has a molecular weight of 231.26 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[2.2.0]hexa-1(6),2,4-triene;2,5-dimethoxyaniline is sourced from PubChem (CID 70450915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).