1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium

C10H12N3O2+ — CID 131985959

IUPAC1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium
SMILESCc1cc(C(C)N=[N+]=N)ccc1C(=O)O
InChIInChI=1S/C10H11N3O2/c1-6-5-8(7(2)12-13-11)3-4-9(6)10(14)15/h3-5,7,11H,1-2H3/p+1
InChIKeyKENSSOZFGWXXIW-UHFFFAOYSA-O
MW206.22 g/mol
LogP2.30
Rot. Bonds3

About 1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium

1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium (PubChem CID 131985959) has the molecular formula C10H12N3O2+ and a molecular weight of 206.22 g/mol. Its IUPAC name is 1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium.

Molecular Properties

Compound Name1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium
PubChem CID131985959
Molecular FormulaC10H12N3O2+
Molecular Weight206.22 g/mol
Exact Mass206.09
IUPAC Name1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium
SMILESCc1cc(C(C)N=[N+]=N)ccc1C(=O)O
InChIInChI=1S/C10H11N3O2/c1-6-5-8(7(2)12-13-11)3-4-9(6)10(14)15/h3-5,7,11H,1-2H3/p+1
InChIKeyKENSSOZFGWXXIW-UHFFFAOYSA-O
XLogP2.30
TPSA87.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
CID 66868233
4-(1-amino-2-oxopropyl)-2-methylbenzoic acid
CID 69415737
4-(1-acetamidoethyl)-2-methylbenzoic acid
CID 66897656
2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
CID 123556870
2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872602
2-methyl-4-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 81281867
4-(1-azidoethyl)benzoic acid
CID 91436419
2-methyl-4-propan-2-ylsulfanylbenzoic acid
CID 81293778
benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
CID 67940861
CID 162313209
CID 162313209
4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid
CID 107671156

Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium?
The IUPAC name of 1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium (CID 131985959) is 1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium.
What is the SMILES notation for 1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium?
The canonical SMILES for 1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium is Cc1cc(C(C)N=[N+]=N)ccc1C(=O)O.
What is the InChIKey of 1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium?
The InChIKey is KENSSOZFGWXXIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11N3O2/c1-6-5-8(7(2)12-13-11)3-4-9(6)10(14)15/h3-5,7,11H,1-2H3/p+1.
What are the key properties of 1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium?
1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium has a molecular weight of 206.22 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium is sourced from PubChem (CID 131985959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).