2-(4-nitroanilino)-1,3-benzoxazol-5-ol

C13H9N3O4 — CID 142736200

IUPAC2-(4-nitroanilino)-1,3-benzoxazol-5-ol
SMILESO=[N+]([O-])c1ccc(Nc2nc3cc(O)ccc3o2)cc1
InChIInChI=1S/C13H9N3O4/c17-10-5-6-12-11(7-10)15-13(20-12)14-8-1-3-9(4-2-8)16(18)19/h1-7,17H,(H,14,15)
InChIKeyRCFPCNGGHGKJRN-UHFFFAOYSA-N
MW271.23 g/mol
LogP3.19
Rot. Bonds3

About 2-(4-nitroanilino)-1,3-benzoxazol-5-ol

2-(4-nitroanilino)-1,3-benzoxazol-5-ol (PubChem CID 142736200) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-(4-nitroanilino)-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name2-(4-nitroanilino)-1,3-benzoxazol-5-ol
PubChem CID142736200
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Name2-(4-nitroanilino)-1,3-benzoxazol-5-ol
SMILESO=[N+]([O-])c1ccc(Nc2nc3cc(O)ccc3o2)cc1
InChIInChI=1S/C13H9N3O4/c17-10-5-6-12-11(7-10)15-13(20-12)14-8-1-3-9(4-2-8)16(18)19/h1-7,17H,(H,14,15)
InChIKeyRCFPCNGGHGKJRN-UHFFFAOYSA-N
XLogP3.19
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol
CID 139785820
N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide
CID 70868027
4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine
CID 79881200
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
CID 115455192
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387
N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine
CID 107463583
4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106162041
4-nitro-N-[4-(5-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3331764
N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine
CID 25348726

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitroanilino)-1,3-benzoxazol-5-ol?
The IUPAC name of 2-(4-nitroanilino)-1,3-benzoxazol-5-ol (CID 142736200) is 2-(4-nitroanilino)-1,3-benzoxazol-5-ol.
What is the SMILES notation for 2-(4-nitroanilino)-1,3-benzoxazol-5-ol?
The canonical SMILES for 2-(4-nitroanilino)-1,3-benzoxazol-5-ol is O=[N+]([O-])c1ccc(Nc2nc3cc(O)ccc3o2)cc1.
What is the InChIKey of 2-(4-nitroanilino)-1,3-benzoxazol-5-ol?
The InChIKey is RCFPCNGGHGKJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c17-10-5-6-12-11(7-10)15-13(20-12)14-8-1-3-9(4-2-8)16(18)19/h1-7,17H,(H,14,15).
What are the key properties of 2-(4-nitroanilino)-1,3-benzoxazol-5-ol?
2-(4-nitroanilino)-1,3-benzoxazol-5-ol has a molecular weight of 271.23 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroanilino)-1,3-benzoxazol-5-ol is sourced from PubChem (CID 142736200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).