methyl 3-amino-4,6-dideuterio-2-methylbenzoate

C9H11NO2 — CID 102413014

IUPACmethyl 3-amino-4,6-dideuterio-2-methylbenzoate
SMILES[2H]c1cc([2H])c(C(=O)OC)c(C)c1N
InChIInChI=1S/C9H11NO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,10H2,1-2H3/i4D,5D
InChIKeyZOOQFAUFPWXUMI-KFRNQKGQSA-N
MW167.20 g/mol
LogP1.36
Rot. Bonds1

About methyl 3-amino-4,6-dideuterio-2-methylbenzoate

methyl 3-amino-4,6-dideuterio-2-methylbenzoate (PubChem CID 102413014) has the molecular formula C9H11NO2 and a molecular weight of 167.20 g/mol. Its IUPAC name is methyl 3-amino-4,6-dideuterio-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4,6-dideuterio-2-methylbenzoate
PubChem CID102413014
Molecular FormulaC9H11NO2
Molecular Weight167.20 g/mol
Exact Mass167.09
IUPAC Namemethyl 3-amino-4,6-dideuterio-2-methylbenzoate
SMILES[2H]c1cc([2H])c(C(=O)OC)c(C)c1N
InChIInChI=1S/C9H11NO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,10H2,1-2H3/i4D,5D
InChIKeyZOOQFAUFPWXUMI-KFRNQKGQSA-N
XLogP1.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.20
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-5-iodo-2-methylbenzoate
CID 131332770
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615
methyl 4-amino-3-methoxy-2,5-dimethylbenzoate
CID 84780550
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169461014
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630
methyl 3-amino-4-hydroxy-2-methylbenzoate
CID 84768345
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352
methyl 5-amino-3-hydroxy-2-methylbenzoate
CID 131366361
methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate
CID 58264306

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4,6-dideuterio-2-methylbenzoate?
The IUPAC name of methyl 3-amino-4,6-dideuterio-2-methylbenzoate (CID 102413014) is methyl 3-amino-4,6-dideuterio-2-methylbenzoate.
What is the SMILES notation for methyl 3-amino-4,6-dideuterio-2-methylbenzoate?
The canonical SMILES for methyl 3-amino-4,6-dideuterio-2-methylbenzoate is [2H]c1cc([2H])c(C(=O)OC)c(C)c1N.
What is the InChIKey of methyl 3-amino-4,6-dideuterio-2-methylbenzoate?
The InChIKey is ZOOQFAUFPWXUMI-KFRNQKGQSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,10H2,1-2H3/i4D,5D.
What are the key properties of methyl 3-amino-4,6-dideuterio-2-methylbenzoate?
methyl 3-amino-4,6-dideuterio-2-methylbenzoate has a molecular weight of 167.20 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4,6-dideuterio-2-methylbenzoate is sourced from PubChem (CID 102413014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).