3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid

C20H14N4O8 — CID 143260328

IUPAC3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid
SMILESNc1cc(C(=O)O)cc(-c2ncco2)c1.O=C(O)c1cc(-c2ncco2)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H6N2O5.C10H8N2O3/c13-10(14)7-3-6(9-11-1-2-17-9)4-8(5-7)12(15)16;11-8-4-6(9-12-1-2-15-9)3-7(5-8)10(13)14/h1-5H,(H,13,14);1-5H,11H2,(H,13,14)
InChIKeyVCVOCUTXMTYIPP-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.57
Rot. Bonds5

About 3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid

3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid (PubChem CID 143260328) has the molecular formula C20H14N4O8 and a molecular weight of 438.35 g/mol. Its IUPAC name is 3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid
PubChem CID143260328
Molecular FormulaC20H14N4O8
Molecular Weight438.35 g/mol
Exact Mass438.08
IUPAC Name3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid
SMILESNc1cc(C(=O)O)cc(-c2ncco2)c1.O=C(O)c1cc(-c2ncco2)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H6N2O5.C10H8N2O3/c13-10(14)7-3-6(9-11-1-2-17-9)4-8(5-7)12(15)16;11-8-4-6(9-12-1-2-15-9)3-7(5-8)10(13)14/h1-5H,(H,13,14);1-5H,11H2,(H,13,14)
InChIKeyVCVOCUTXMTYIPP-UHFFFAOYSA-N
XLogP3.57
TPSA195.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
CID 159444376
3-methoxycarbonyl-5-(1,3-oxazol-2-yl)benzoic acid
CID 21085836
3-amino-5-(1,3-oxazol-2-yl)phenol
CID 118008600
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
CID 90329551
3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid
CID 113447379
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
3,5-dinitrobenzoic acid;4-iodoaniline
CID 139205454
3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide
CID 139198477
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 115512505
3-(4-acetylphenyl)-5-nitrobenzoic acid
CID 53226058

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid?
The IUPAC name of 3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid (CID 143260328) is 3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid.
What is the SMILES notation for 3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid?
The canonical SMILES for 3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid is Nc1cc(C(=O)O)cc(-c2ncco2)c1.O=C(O)c1cc(-c2ncco2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid?
The InChIKey is VCVOCUTXMTYIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O5.C10H8N2O3/c13-10(14)7-3-6(9-11-1-2-17-9)4-8(5-7)12(15)16;11-8-4-6(9-12-1-2-15-9)3-7(5-8)10(13)14/h1-5H,(H,13,14);1-5H,11H2,(H,13,14).
What are the key properties of 3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid?
3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid has a molecular weight of 438.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid is sourced from PubChem (CID 143260328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).