4-[methyl-(methylideneamino)amino]benzoic acid

C9H10N2O2 — CID 142616286

IUPAC4-[methyl-(methylideneamino)amino]benzoic acid
SMILESC=NN(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10N2O2/c1-10-11(2)8-5-3-7(4-6-8)9(12)13/h3-6H,1H2,2H3,(H,12,13)
InChIKeyVLQNSQYBOYWTOA-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.44
Rot. Bonds3

About 4-[methyl-(methylideneamino)amino]benzoic acid

4-[methyl-(methylideneamino)amino]benzoic acid (PubChem CID 142616286) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-[methyl-(methylideneamino)amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-(methylideneamino)amino]benzoic acid
PubChem CID142616286
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name4-[methyl-(methylideneamino)amino]benzoic acid
SMILESC=NN(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10N2O2/c1-10-11(2)8-5-3-7(4-6-8)9(12)13/h3-6H,1H2,2H3,(H,12,13)
InChIKeyVLQNSQYBOYWTOA-UHFFFAOYSA-N
XLogP1.44
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid
CID 89359439
ethene;terephthalic acid
CID 18755810
terephthalic acid
CID 160582437
N,N-dimethylmethanamine;4-hydroxybenzoic acid;hydrate;hydrobromide
CID 173466200
4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
CID 144734736
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
acetic acid;terephthalic acid
CID 158530154
2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid
CID 174923896
4-[bis(ethylsulfonyl)amino]benzoic acid
CID 138334549
bismuthane;terephthalic acid
CID 173299583

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(methylideneamino)amino]benzoic acid?
The IUPAC name of 4-[methyl-(methylideneamino)amino]benzoic acid (CID 142616286) is 4-[methyl-(methylideneamino)amino]benzoic acid.
What is the SMILES notation for 4-[methyl-(methylideneamino)amino]benzoic acid?
The canonical SMILES for 4-[methyl-(methylideneamino)amino]benzoic acid is C=NN(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[methyl-(methylideneamino)amino]benzoic acid?
The InChIKey is VLQNSQYBOYWTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-10-11(2)8-5-3-7(4-6-8)9(12)13/h3-6H,1H2,2H3,(H,12,13).
What are the key properties of 4-[methyl-(methylideneamino)amino]benzoic acid?
4-[methyl-(methylideneamino)amino]benzoic acid has a molecular weight of 178.19 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(methylideneamino)amino]benzoic acid is sourced from PubChem (CID 142616286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).