2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol

C21H15N3O4 — CID 1243589

IUPAC2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
SMILESCc1ccc2nc(-c3ccc(/N=C/c4cccc([N+](=O)[O-])c4O)cc3)oc2c1
InChIInChI=1S/C21H15N3O4/c1-13-5-10-17-19(11-13)28-21(23-17)14-6-8-16(9-7-14)22-12-15-3-2-4-18(20(15)25)24(26)27/h2-12,25H,1H3/b22-12+
InChIKeyFSHRWVSFIGXWKD-WSDLNYQXSA-N
MW373.37 g/mol
LogP5.17
Rot. Bonds4

About 2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol

2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol (PubChem CID 1243589) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
PubChem CID1243589
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
SMILESCc1ccc2nc(-c3ccc(/N=C/c4cccc([N+](=O)[O-])c4O)cc3)oc2c1
InChIInChI=1S/C21H15N3O4/c1-13-5-10-17-19(11-13)28-21(23-17)14-6-8-16(9-7-14)22-12-15-3-2-4-18(20(15)25)24(26)27/h2-12,25H,1H3/b22-12+
InChIKeyFSHRWVSFIGXWKD-WSDLNYQXSA-N
XLogP5.17
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.17
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-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 171978560
2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol
CID 137172966
2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
CID 4094828
2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol
CID 137085029
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 1048673
4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 3693093
4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 4225190
2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate
CID 7452517
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate
CID 7035727
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol
CID 135584409
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol (CID 1243589) is 2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol is Cc1ccc2nc(-c3ccc(/N=C/c4cccc([N+](=O)[O-])c4O)cc3)oc2c1.
What is the InChIKey of 2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
The InChIKey is FSHRWVSFIGXWKD-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-13-5-10-17-19(11-13)28-21(23-17)14-6-8-16(9-7-14)22-12-15-3-2-4-18(20(15)25)24(26)27/h2-12,25H,1H3/b22-12+.
What are the key properties of 2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol has a molecular weight of 373.37 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 1243589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).