2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol

C20H12FN3O4 — CID 1085263

IUPAC2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c1
InChIInChI=1S/C20H12FN3O4/c21-16-4-2-1-3-15(16)20-23-17-10-13(5-8-19(17)28-20)22-11-12-9-14(24(26)27)6-7-18(12)25/h1-11,25H/b22-11+
InChIKeyIMNPUSLEMBYLJN-SSDVNMTOSA-N
MW377.33 g/mol
LogP5.00
Rot. Bonds4

About 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol

2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (PubChem CID 1085263) has the molecular formula C20H12FN3O4 and a molecular weight of 377.33 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
PubChem CID1085263
Molecular FormulaC20H12FN3O4
Molecular Weight377.33 g/mol
Exact Mass377.08
IUPAC Name2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c1
InChIInChI=1S/C20H12FN3O4/c21-16-4-2-1-3-15(16)20-23-17-10-13(5-8-19(17)28-20)22-11-12-9-14(24(26)27)6-7-18(12)25/h1-11,25H/b22-11+
InChIKeyIMNPUSLEMBYLJN-SSDVNMTOSA-N
XLogP5.00
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 135810560
2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 3512966
4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 4134792
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 1048673
1-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]naphthalen-2-ol
CID 1079470
2-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 1079439
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948
4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 135810678
4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 1085266
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxy-4-nitrophenol
CID 135810571
3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol
CID 4569021
2-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 5180859

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (CID 1085263) is 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c1.
What is the InChIKey of 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The InChIKey is IMNPUSLEMBYLJN-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H12FN3O4/c21-16-4-2-1-3-15(16)20-23-17-10-13(5-8-19(17)28-20)22-11-12-9-14(24(26)27)6-7-18(12)25/h1-11,25H/b22-11+.
What are the key properties of 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol has a molecular weight of 377.33 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 1085263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).