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

C20H11FN3O4- — CID 7035727

IUPAC2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc3nc(-c4cccc(F)c4)oc3c2)c1[O-]
InChIInChI=1S/C20H12FN3O4/c21-14-5-1-3-12(9-14)20-23-16-8-7-15(10-18(16)28-20)22-11-13-4-2-6-17(19(13)25)24(26)27/h1-11,25H/p-1/b22-11+
InChIKeySXUNUVLVMNWZPG-SSDVNMTOSA-M
MW376.32 g/mol
LogP4.37
Rot. Bonds4

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

2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate (PubChem CID 7035727) has the molecular formula C20H11FN3O4- and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate
PubChem CID7035727
Molecular FormulaC20H11FN3O4-
Molecular Weight376.32 g/mol
Exact Mass376.07
IUPAC Name2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc3nc(-c4cccc(F)c4)oc3c2)c1[O-]
InChIInChI=1S/C20H12FN3O4/c21-14-5-1-3-12(9-14)20-23-16-8-7-15(10-18(16)28-20)22-11-13-4-2-6-17(19(13)25)24(26)27/h1-11,25H/p-1/b22-11+
InChIKeySXUNUVLVMNWZPG-SSDVNMTOSA-M
XLogP4.37
TPSA104.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 54.37
H-Bond Donors ≤ 50
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-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate
CID 7452517
2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 1243589
2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole
CID 169354530
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 1079474
2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 171978560
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 1048673
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
CID 3096684
4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 3693093
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 4183148
2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol
CID 137085029
1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine
CID 3538570
N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 3341531

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate?
The IUPAC name of 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate (CID 7035727) is 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate?
The canonical SMILES for 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate is O=[N+]([O-])c1cccc(/C=N/c2ccc3nc(-c4cccc(F)c4)oc3c2)c1[O-].
What is the InChIKey of 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate?
The InChIKey is SXUNUVLVMNWZPG-SSDVNMTOSA-M. The full InChI is InChI=1S/C20H12FN3O4/c21-14-5-1-3-12(9-14)20-23-16-8-7-15(10-18(16)28-20)22-11-13-4-2-6-17(19(13)25)24(26)27/h1-11,25H/p-1/b22-11+.
What are the key properties of 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate?
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate has a molecular weight of 376.32 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7035727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).