methyl 3-amino-2-(hydroxymethyl)benzoate

C9H11NO3 — CID 131624534

IUPACmethyl 3-amino-2-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cccc(N)c1CO
InChIInChI=1S/C9H11NO3/c1-13-9(12)6-3-2-4-8(10)7(6)5-11/h2-4,11H,5,10H2,1H3
InChIKeyDNDSZSVGPCNTQS-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.55
Rot. Bonds2

About methyl 3-amino-2-(hydroxymethyl)benzoate

methyl 3-amino-2-(hydroxymethyl)benzoate (PubChem CID 131624534) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 3-amino-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(hydroxymethyl)benzoate
PubChem CID131624534
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 3-amino-2-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cccc(N)c1CO
InChIInChI=1S/C9H11NO3/c1-13-9(12)6-3-2-4-8(10)7(6)5-11/h2-4,11H,5,10H2,1H3
InChIKeyDNDSZSVGPCNTQS-UHFFFAOYSA-N
XLogP0.55
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(2-oxopropyl)benzoate
CID 134648431
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352
methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate
CID 18693016
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
methyl 2-amino-3-propanoylbenzoate
CID 134648415
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate
CID 112580224
methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6986612

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(hydroxymethyl)benzoate?
The IUPAC name of methyl 3-amino-2-(hydroxymethyl)benzoate (CID 131624534) is methyl 3-amino-2-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 3-amino-2-(hydroxymethyl)benzoate is COC(=O)c1cccc(N)c1CO.
What is the InChIKey of methyl 3-amino-2-(hydroxymethyl)benzoate?
The InChIKey is DNDSZSVGPCNTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-9(12)6-3-2-4-8(10)7(6)5-11/h2-4,11H,5,10H2,1H3.
What are the key properties of methyl 3-amino-2-(hydroxymethyl)benzoate?
methyl 3-amino-2-(hydroxymethyl)benzoate has a molecular weight of 181.19 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 131624534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).