phenyl 3,4-diaminobenzoate

C13H12N2O2 — CID 22184045

IUPACphenyl 3,4-diaminobenzoate
SMILESNc1ccc(C(=O)Oc2ccccc2)cc1N
InChIInChI=1S/C13H12N2O2/c14-11-7-6-9(8-12(11)15)13(16)17-10-4-2-1-3-5-10/h1-8H,14-15H2
InChIKeyPRHCPIGZWZUJAR-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.07
Rot. Bonds2

About phenyl 3,4-diaminobenzoate

phenyl 3,4-diaminobenzoate (PubChem CID 22184045) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is phenyl 3,4-diaminobenzoate.

Molecular Properties

Compound Namephenyl 3,4-diaminobenzoate
PubChem CID22184045
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Namephenyl 3,4-diaminobenzoate
SMILESNc1ccc(C(=O)Oc2ccccc2)cc1N
InChIInChI=1S/C13H12N2O2/c14-11-7-6-9(8-12(11)15)13(16)17-10-4-2-1-3-5-10/h1-8H,14-15H2
InChIKeyPRHCPIGZWZUJAR-UHFFFAOYSA-N
XLogP2.07
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 3,4-diaminobenzoate 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

phenyl 4-amino-3-hydroxybenzoate
CID 141431742
phenyl 3-amino-4-hydroxybenzoate
CID 154120307
diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
(3-aminophenyl) naphthalene-2-carboxylate
CID 22761549
diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine
CID 88503848
phenyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 2821719
diphenyl 2-benzoylbenzene-1,4-dicarboxylate
CID 71318917
phenyl 3-ethenoxybenzoate
CID 67996629

Frequently Asked Questions

What is the IUPAC name of phenyl 3,4-diaminobenzoate?
The IUPAC name of phenyl 3,4-diaminobenzoate (CID 22184045) is phenyl 3,4-diaminobenzoate.
What is the SMILES notation for phenyl 3,4-diaminobenzoate?
The canonical SMILES for phenyl 3,4-diaminobenzoate is Nc1ccc(C(=O)Oc2ccccc2)cc1N.
What is the InChIKey of phenyl 3,4-diaminobenzoate?
The InChIKey is PRHCPIGZWZUJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-11-7-6-9(8-12(11)15)13(16)17-10-4-2-1-3-5-10/h1-8H,14-15H2.
What are the key properties of phenyl 3,4-diaminobenzoate?
phenyl 3,4-diaminobenzoate has a molecular weight of 228.25 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,4-diaminobenzoate is sourced from PubChem (CID 22184045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).