[2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate

C20H12N2O5 — CID 101207304

IUPAC[2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate
SMILESO=C(Oc1ccccc1-c1nc2ccccc2o1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H12N2O5/c23-20(13-7-1-4-10-16(13)22(24)25)27-17-11-5-2-8-14(17)19-21-15-9-3-6-12-18(15)26-19/h1-12H
InChIKeyJDAFZXOAXFRQRL-UHFFFAOYSA-N
MW360.33 g/mol
LogP4.62
Rot. Bonds4

About [2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate

[2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate (PubChem CID 101207304) has the molecular formula C20H12N2O5 and a molecular weight of 360.33 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate
PubChem CID101207304
Molecular FormulaC20H12N2O5
Molecular Weight360.33 g/mol
Exact Mass360.07
IUPAC Name[2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate
SMILESO=C(Oc1ccccc1-c1nc2ccccc2o1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H12N2O5/c23-20(13-7-1-4-10-16(13)22(24)25)27-17-11-5-2-8-14(17)19-21-15-9-3-6-12-18(15)26-19/h1-12H
InChIKeyJDAFZXOAXFRQRL-UHFFFAOYSA-N
XLogP4.62
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 54.62
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(1,3-benzoxazol-2-yl)-5-[(2-bromobenzoyl)amino]phenyl] 2-bromobenzoate
CID 4190062
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 2281557
cyano 2-nitrobenzoate
CID 154624336
2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole
CID 67498796
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 23937936
CID 168730973
CID 168730973
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole
CID 134347255
2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole
CID 132594561
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate?
The IUPAC name of [2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate (CID 101207304) is [2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate?
The canonical SMILES for [2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate is O=C(Oc1ccccc1-c1nc2ccccc2o1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate?
The InChIKey is JDAFZXOAXFRQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O5/c23-20(13-7-1-4-10-16(13)22(24)25)27-17-11-5-2-8-14(17)19-21-15-9-3-6-12-18(15)26-19/h1-12H.
What are the key properties of [2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate?
[2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate has a molecular weight of 360.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate is sourced from PubChem (CID 101207304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).