2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate

C21H14N3O5- — CID 7452517

IUPAC2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate
SMILESCOc1ccc(-c2nc3cc(/N=C/c4cccc([N+](=O)[O-])c4[O-])ccc3o2)cc1
InChIInChI=1S/C21H15N3O5/c1-28-16-8-5-13(6-9-16)21-23-17-11-15(7-10-19(17)29-21)22-12-14-3-2-4-18(20(14)25)24(26)27/h2-12,25H,1H3/p-1/b22-12+
InChIKeyUBLXKHSNMZWWCM-WSDLNYQXSA-M
MW388.36 g/mol
LogP4.24
Rot. Bonds5

About 2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate

2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate (PubChem CID 7452517) has the molecular formula C21H14N3O5- and a molecular weight of 388.36 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate
PubChem CID7452517
Molecular FormulaC21H14N3O5-
Molecular Weight388.36 g/mol
Exact Mass388.09
IUPAC Name2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate
SMILESCOc1ccc(-c2nc3cc(/N=C/c4cccc([N+](=O)[O-])c4[O-])ccc3o2)cc1
InChIInChI=1S/C21H15N3O5/c1-28-16-8-5-13(6-9-16)21-23-17-11-15(7-10-19(17)29-21)22-12-14-3-2-4-18(20(14)25)24(26)27/h2-12,25H,1H3/p-1/b22-12+
InChIKeyUBLXKHSNMZWWCM-WSDLNYQXSA-M
XLogP4.24
TPSA113.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 171978605
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate
CID 7035727
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 683653
2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 171978560
2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 1243589
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877
1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4193648
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
CID 3096684
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 1048673
3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4209525
N-(4-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 520164

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate (CID 7452517) is 2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate is COc1ccc(-c2nc3cc(/N=C/c4cccc([N+](=O)[O-])c4[O-])ccc3o2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate?
The InChIKey is UBLXKHSNMZWWCM-WSDLNYQXSA-M. The full InChI is InChI=1S/C21H15N3O5/c1-28-16-8-5-13(6-9-16)21-23-17-11-15(7-10-19(17)29-21)22-12-14-3-2-4-18(20(14)25)24(26)27/h2-12,25H,1H3/p-1/b22-12+.
What are the key properties of 2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate?
2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate has a molecular weight of 388.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7452517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).