4-aminobenzoic acid;methyl 2-aminobenzoate

C15H16N2O4 — CID 174874321

IUPAC4-aminobenzoic acid;methyl 2-aminobenzoate
SMILESCOC(=O)c1ccccc1N.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H9NO2.C7H7NO2/c1-11-8(10)6-4-2-3-5-7(6)9;8-6-3-1-5(2-4-6)7(9)10/h2-5H,9H2,1H3;1-4H,8H2,(H,9,10)
InChIKeyBPQHBHSJVBODTK-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.02
Rot. Bonds2

About 4-aminobenzoic acid;methyl 2-aminobenzoate

4-aminobenzoic acid;methyl 2-aminobenzoate (PubChem CID 174874321) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-aminobenzoic acid;methyl 2-aminobenzoate.

Molecular Properties

Compound Name4-aminobenzoic acid;methyl 2-aminobenzoate
PubChem CID174874321
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-aminobenzoic acid;methyl 2-aminobenzoate
SMILESCOC(=O)c1ccccc1N.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H9NO2.C7H7NO2/c1-11-8(10)6-4-2-3-5-7(6)9;8-6-3-1-5(2-4-6)7(9)10/h2-5H,9H2,1H3;1-4H,8H2,(H,9,10)
InChIKeyBPQHBHSJVBODTK-UHFFFAOYSA-N
XLogP2.02
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
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ethyl 4-aminobenzoate;methyl 2-hydroxybenzoate
CID 11186177
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CID 131668060
methyl 2-aminobenzoate;propan-2-ylsulfamic acid
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CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
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CID 2794812

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;methyl 2-aminobenzoate?
The IUPAC name of 4-aminobenzoic acid;methyl 2-aminobenzoate (CID 174874321) is 4-aminobenzoic acid;methyl 2-aminobenzoate.
What is the SMILES notation for 4-aminobenzoic acid;methyl 2-aminobenzoate?
The canonical SMILES for 4-aminobenzoic acid;methyl 2-aminobenzoate is COC(=O)c1ccccc1N.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-aminobenzoic acid;methyl 2-aminobenzoate?
The InChIKey is BPQHBHSJVBODTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C7H7NO2/c1-11-8(10)6-4-2-3-5-7(6)9;8-6-3-1-5(2-4-6)7(9)10/h2-5H,9H2,1H3;1-4H,8H2,(H,9,10).
What are the key properties of 4-aminobenzoic acid;methyl 2-aminobenzoate?
4-aminobenzoic acid;methyl 2-aminobenzoate has a molecular weight of 288.30 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;methyl 2-aminobenzoate is sourced from PubChem (CID 174874321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).