methylamino 4-formylbenzoate

C9H9NO3 — CID 166845078

IUPACmethylamino 4-formylbenzoate
SMILESCNOC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C9H9NO3/c1-10-13-9(12)8-4-2-7(6-11)3-5-8/h2-6,10H,1H3
InChIKeyGPKHHBAGPGKQJT-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.79
Rot. Bonds3

About methylamino 4-formylbenzoate

methylamino 4-formylbenzoate (PubChem CID 166845078) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is methylamino 4-formylbenzoate.

Molecular Properties

Compound Namemethylamino 4-formylbenzoate
PubChem CID166845078
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namemethylamino 4-formylbenzoate
SMILESCNOC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C9H9NO3/c1-10-13-9(12)8-4-2-7(6-11)3-5-8/h2-6,10H,1H3
InChIKeyGPKHHBAGPGKQJT-UHFFFAOYSA-N
XLogP0.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methylamino 4-formylbenzoate 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

ethane;methyl 4-formylbenzoate
CID 91069506
chloro 4-formylbenzoate
CID 54418752
prop-1-en-2-yl 4-formylbenzoate
CID 11469547
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate
CID 154937153
4-formylbenzoic acid;methoxymethane
CID 145138975
benzaldehyde;methyl 4-hydroxybenzoate
CID 174817646
6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109
2-[2-(4-formylbenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130308397
[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 18229054
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367

Frequently Asked Questions

What is the IUPAC name of methylamino 4-formylbenzoate?
The IUPAC name of methylamino 4-formylbenzoate (CID 166845078) is methylamino 4-formylbenzoate.
What is the SMILES notation for methylamino 4-formylbenzoate?
The canonical SMILES for methylamino 4-formylbenzoate is CNOC(=O)c1ccc(C=O)cc1.
What is the InChIKey of methylamino 4-formylbenzoate?
The InChIKey is GPKHHBAGPGKQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-10-13-9(12)8-4-2-7(6-11)3-5-8/h2-6,10H,1H3.
What are the key properties of methylamino 4-formylbenzoate?
methylamino 4-formylbenzoate has a molecular weight of 179.17 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino 4-formylbenzoate is sourced from PubChem (CID 166845078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).