methyl 3-aminobenzoate;1,2-xylene

C16H19NO2 — CID 174602460

IUPACmethyl 3-aminobenzoate;1,2-xylene
SMILESCOC(=O)c1cccc(N)c1.Cc1ccccc1C
InChIInChI=1S/C8H9NO2.C8H10/c1-11-8(10)6-3-2-4-7(9)5-6;1-7-5-3-4-6-8(7)2/h2-5H,9H2,1H3;3-6H,1-2H3
InChIKeyRGTQHOYVQUNEKG-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.36
Rot. Bonds1

About methyl 3-aminobenzoate;1,2-xylene

methyl 3-aminobenzoate;1,2-xylene (PubChem CID 174602460) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 3-aminobenzoate;1,2-xylene.

Molecular Properties

Compound Namemethyl 3-aminobenzoate;1,2-xylene
PubChem CID174602460
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl 3-aminobenzoate;1,2-xylene
SMILESCOC(=O)c1cccc(N)c1.Cc1ccccc1C
InChIInChI=1S/C8H9NO2.C8H10/c1-11-8(10)6-3-2-4-7(9)5-6;1-7-5-3-4-6-8(7)2/h2-5H,9H2,1H3;3-6H,1-2H3
InChIKeyRGTQHOYVQUNEKG-UHFFFAOYSA-N
XLogP3.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.36
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

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methyl 3-hydrazinylbenzoate;hydrochloride
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(2,4,6-trimethylphenyl)methyl 3-aminobenzoate
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ethane;methoxymethane;methyl benzoate
CID 90999424
methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate
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benzyl 3-aminobenzoate;methanol
CID 142867139
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CID 82117522

Frequently Asked Questions

What is the IUPAC name of methyl 3-aminobenzoate;1,2-xylene?
The IUPAC name of methyl 3-aminobenzoate;1,2-xylene (CID 174602460) is methyl 3-aminobenzoate;1,2-xylene.
What is the SMILES notation for methyl 3-aminobenzoate;1,2-xylene?
The canonical SMILES for methyl 3-aminobenzoate;1,2-xylene is COC(=O)c1cccc(N)c1.Cc1ccccc1C.
What is the InChIKey of methyl 3-aminobenzoate;1,2-xylene?
The InChIKey is RGTQHOYVQUNEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C8H10/c1-11-8(10)6-3-2-4-7(9)5-6;1-7-5-3-4-6-8(7)2/h2-5H,9H2,1H3;3-6H,1-2H3.
What are the key properties of methyl 3-aminobenzoate;1,2-xylene?
methyl 3-aminobenzoate;1,2-xylene has a molecular weight of 257.33 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-aminobenzoate;1,2-xylene is sourced from PubChem (CID 174602460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).