4,5,6-triaminobenzene-1,3-dicarbaldehyde

C8H9N3O2 — CID 2750253

IUPAC4,5,6-triaminobenzene-1,3-dicarbaldehyde
SMILESNc1c(C=O)cc(C=O)c(N)c1N
InChIInChI=1S/C8H9N3O2/c9-6-4(2-12)1-5(3-13)7(10)8(6)11/h1-3H,9-11H2
InChIKeyXSLZXBKTAFPZSC-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.06
Rot. Bonds2

About 4,5,6-triaminobenzene-1,3-dicarbaldehyde

4,5,6-triaminobenzene-1,3-dicarbaldehyde (PubChem CID 2750253) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 4,5,6-triaminobenzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name4,5,6-triaminobenzene-1,3-dicarbaldehyde
PubChem CID2750253
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name4,5,6-triaminobenzene-1,3-dicarbaldehyde
SMILESNc1c(C=O)cc(C=O)c(N)c1N
InChIInChI=1S/C8H9N3O2/c9-6-4(2-12)1-5(3-13)7(10)8(6)11/h1-3H,9-11H2
InChIKeyXSLZXBKTAFPZSC-UHFFFAOYSA-N
XLogP0.06
TPSA112.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-fluoro-3,4-dimethylbenzaldehyde
CID 175130413
2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde
CID 87086200
2-amino-5-bromo-3-(methyliminomethyl)benzaldehyde
CID 177041107
2-amino-3,5-dibromobenzaldehyde;chloroform
CID 175167427
2-amino-4,5-dimethoxybenzaldehyde
CID 10888543
3-amino-6,7-dichloronaphthalene-2-carbaldehyde
CID 57122815
2-amino-5-iodo-4-methoxybenzaldehyde
CID 121473317
CID 176997337
CID 176997337
2-amino-5-bromo-3-methoxybenzaldehyde
CID 15380445
4,6-difluorobenzene-1,3-dicarbaldehyde
CID 11030259
2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline
CID 160960727
2-amino-3-chloro-5-methylbenzaldehyde;ethane;methoxymethane
CID 145491899

Frequently Asked Questions

What is the IUPAC name of 4,5,6-triaminobenzene-1,3-dicarbaldehyde?
The IUPAC name of 4,5,6-triaminobenzene-1,3-dicarbaldehyde (CID 2750253) is 4,5,6-triaminobenzene-1,3-dicarbaldehyde.
What is the SMILES notation for 4,5,6-triaminobenzene-1,3-dicarbaldehyde?
The canonical SMILES for 4,5,6-triaminobenzene-1,3-dicarbaldehyde is Nc1c(C=O)cc(C=O)c(N)c1N.
What is the InChIKey of 4,5,6-triaminobenzene-1,3-dicarbaldehyde?
The InChIKey is XSLZXBKTAFPZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-6-4(2-12)1-5(3-13)7(10)8(6)11/h1-3H,9-11H2.
What are the key properties of 4,5,6-triaminobenzene-1,3-dicarbaldehyde?
4,5,6-triaminobenzene-1,3-dicarbaldehyde has a molecular weight of 179.18 g/mol, XLogP of 0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-triaminobenzene-1,3-dicarbaldehyde is sourced from PubChem (CID 2750253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).