3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline

C20H17N3O3 — CID 142801816

IUPAC3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
SMILESNc1cccc(-c2nc3ccccc3o2)c1.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H10N2O.C7H7NO2/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13;8-6-3-1-2-5(4-6)7(9)10/h1-8H,14H2;1-4H,8H2,(H,9,10)
InChIKeyXQSANEBWOUGFBF-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.04
Rot. Bonds2

About 3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline

3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline (PubChem CID 142801816) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
PubChem CID142801816
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
SMILESNc1cccc(-c2nc3ccccc3o2)c1.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H10N2O.C7H7NO2/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13;8-6-3-1-2-5(4-6)7(9)10/h1-8H,14H2;1-4H,8H2,(H,9,10)
InChIKeyXQSANEBWOUGFBF-UHFFFAOYSA-N
XLogP4.04
TPSA115.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.04
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

3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide
CID 158023892
3-(1,3-benzoxazol-2-yl)benzamide
CID 21105138
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
3-(6-amino-1,3-benzoxazol-2-yl)benzamide
CID 95911825
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11631767
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
(1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol
CID 142246987
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
3-aminobenzoic acid;azane
CID 159954068

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline (CID 142801816) is 3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline is Nc1cccc(-c2nc3ccccc3o2)c1.Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline?
The InChIKey is XQSANEBWOUGFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O.C7H7NO2/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13;8-6-3-1-2-5(4-6)7(9)10/h1-8H,14H2;1-4H,8H2,(H,9,10).
What are the key properties of 3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline?
3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline has a molecular weight of 347.37 g/mol, XLogP of 4.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 142801816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).