(4-aminobenzoyl) 3-aminobenzoate

C14H12N2O3 — CID 57114874

IUPAC(4-aminobenzoyl) 3-aminobenzoate
SMILESNc1ccc(C(=O)OC(=O)c2cccc(N)c2)cc1
InChIInChI=1S/C14H12N2O3/c15-11-6-4-9(5-7-11)13(17)19-14(18)10-2-1-3-12(16)8-10/h1-8H,15-16H2
InChIKeyYNXPCEZGRGBTAY-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.85
Rot. Bonds2

About (4-aminobenzoyl) 3-aminobenzoate

(4-aminobenzoyl) 3-aminobenzoate (PubChem CID 57114874) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is (4-aminobenzoyl) 3-aminobenzoate.

Molecular Properties

Compound Name(4-aminobenzoyl) 3-aminobenzoate
PubChem CID57114874
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name(4-aminobenzoyl) 3-aminobenzoate
SMILESNc1ccc(C(=O)OC(=O)c2cccc(N)c2)cc1
InChIInChI=1S/C14H12N2O3/c15-11-6-4-9(5-7-11)13(17)19-14(18)10-2-1-3-12(16)8-10/h1-8H,15-16H2
InChIKeyYNXPCEZGRGBTAY-UHFFFAOYSA-N
XLogP1.85
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-aminophenyl)-(4-aminophenyl)methanone;bis(4-aminophenyl)methanone
CID 160593593
(3-aminophenyl)-(4-aminophenyl)methanone;bis(3-aminophenyl)methanone
CID 69316817
prop-2-enoyl 3-aminobenzoate
CID 150356533
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
(3-aminobenzoyl)azanium
CID 142343873
2-methylpropyl 3-aminobenzoate
CID 15914844
methyl 3-aminobenzoate;1,2-xylene
CID 174602460
prop-2-enyl 3-aminobenzoate;hydrochloride
CID 18930598
3-aminobenzoic acid;azane
CID 159954068

Frequently Asked Questions

What is the IUPAC name of (4-aminobenzoyl) 3-aminobenzoate?
The IUPAC name of (4-aminobenzoyl) 3-aminobenzoate (CID 57114874) is (4-aminobenzoyl) 3-aminobenzoate.
What is the SMILES notation for (4-aminobenzoyl) 3-aminobenzoate?
The canonical SMILES for (4-aminobenzoyl) 3-aminobenzoate is Nc1ccc(C(=O)OC(=O)c2cccc(N)c2)cc1.
What is the InChIKey of (4-aminobenzoyl) 3-aminobenzoate?
The InChIKey is YNXPCEZGRGBTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c15-11-6-4-9(5-7-11)13(17)19-14(18)10-2-1-3-12(16)8-10/h1-8H,15-16H2.
What are the key properties of (4-aminobenzoyl) 3-aminobenzoate?
(4-aminobenzoyl) 3-aminobenzoate has a molecular weight of 256.26 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminobenzoyl) 3-aminobenzoate is sourced from PubChem (CID 57114874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).