2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol

C20H12FN3O4 — CID 1048673

IUPAC2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c1O
InChIInChI=1S/C20H12FN3O4/c21-15-6-2-1-5-14(15)20-23-16-10-13(8-9-18(16)28-20)22-11-12-4-3-7-17(19(12)25)24(26)27/h1-11,25H/b22-11+
InChIKeyOKDZNOBMCCCYPA-SSDVNMTOSA-N
MW377.33 g/mol
LogP5.00
Rot. Bonds4

About 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol

2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol (PubChem CID 1048673) 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]-6-nitrophenol.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
PubChem CID1048673
Molecular FormulaC20H12FN3O4
Molecular Weight377.33 g/mol
Exact Mass377.08
IUPAC Name2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c1O
InChIInChI=1S/C20H12FN3O4/c21-15-6-2-1-5-14(15)20-23-16-10-13(8-9-18(16)28-20)22-11-12-4-3-7-17(19(12)25)24(26)27/h1-11,25H/b22-11+
InChIKeyOKDZNOBMCCCYPA-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-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1085263
2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 171978560
2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
CID 4094828
3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol
CID 4569021
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 135810586
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol
CID 137085029
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 135810560
1-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]naphthalen-2-ol
CID 1079470
2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 1243589
4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 1085266
2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 3512966

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol?
The IUPAC name of 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol (CID 1048673) is 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol is O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c1O.
What is the InChIKey of 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol?
The InChIKey is OKDZNOBMCCCYPA-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H12FN3O4/c21-15-6-2-1-5-14(15)20-23-16-10-13(8-9-18(16)28-20)22-11-12-4-3-7-17(19(12)25)24(26)27/h1-11,25H/b22-11+.
What are the key properties of 2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol?
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-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]-6-nitrophenol is sourced from PubChem (CID 1048673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).