1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone

C9H11N3O — CID 163440212

IUPAC1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone
SMILESC=Nc1cc(N)c(N)cc1C(C)=O
InChIInChI=1S/C9H11N3O/c1-5(13)6-3-7(10)8(11)4-9(6)12-2/h3-4H,2,10-11H2,1H3
InChIKeyAXWSATHYRBHXAR-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.39
Rot. Bonds2

About 1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone

1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone (PubChem CID 163440212) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone
PubChem CID163440212
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone
SMILESC=Nc1cc(N)c(N)cc1C(C)=O
InChIInChI=1S/C9H11N3O/c1-5(13)6-3-7(10)8(11)4-9(6)12-2/h3-4H,2,10-11H2,1H3
InChIKeyAXWSATHYRBHXAR-UHFFFAOYSA-N
XLogP1.39
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4,5-triaminophenyl)ethanone
CID 163413679
1-(5-amino-4-chloro-2-iodophenyl)ethanone
CID 131577542
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
1-(5-amino-2,4-dichlorophenyl)ethanone;hydrochloride
CID 71393549
1-[2-(ethylamino)-3-(methylideneamino)phenyl]ethanone
CID 143203841
1-[5-[(3-acetyl-4-aminophenyl)diazenyl]-2-aminophenyl]ethanone
CID 134604009
5-acetyl-3-amino-6-methylpyran-2-one
CID 86259658
1-(5-amino-4-chloro-2-fluorophenyl)ethanone
CID 131597067
1-(3,4-diaminonaphthalen-1-yl)ethanone
CID 154200913
3-(1-chloroethenyl)-4-(methylideneamino)aniline
CID 144744707
1-(3,5-diacetyl-4-aminophenyl)ethanone
CID 172790356
1-(5-amino-2-chloro-4-ethylphenyl)ethanone
CID 131312926

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone?
The IUPAC name of 1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone (CID 163440212) is 1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone.
What is the SMILES notation for 1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone?
The canonical SMILES for 1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone is C=Nc1cc(N)c(N)cc1C(C)=O.
What is the InChIKey of 1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone?
The InChIKey is AXWSATHYRBHXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-5(13)6-3-7(10)8(11)4-9(6)12-2/h3-4H,2,10-11H2,1H3.
What are the key properties of 1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone?
1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone has a molecular weight of 177.21 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-diamino-2-(methylideneamino)phenyl]ethanone is sourced from PubChem (CID 163440212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).