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

C21H15N3O5 — CID 3512966

IUPAC2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
SMILESCOc1ccccc1-c1nc2cc(/N=C/c3cc([N+](=O)[O-])ccc3O)ccc2o1
InChIInChI=1S/C21H15N3O5/c1-28-19-5-3-2-4-16(19)21-23-17-11-14(6-9-20(17)29-21)22-12-13-10-15(24(26)27)7-8-18(13)25/h2-12,25H,1H3/b22-12+
InChIKeyGUJTYJJYGMODNL-WSDLNYQXSA-N
MW389.37 g/mol
LogP4.87
Rot. Bonds5

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

2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (PubChem CID 3512966) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
PubChem CID3512966
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
SMILESCOc1ccccc1-c1nc2cc(/N=C/c3cc([N+](=O)[O-])ccc3O)ccc2o1
InChIInChI=1S/C21H15N3O5/c1-28-19-5-3-2-4-16(19)21-23-17-11-14(6-9-20(17)29-21)22-12-13-10-15(24(26)27)7-8-18(13)25/h2-12,25H,1H3/b22-12+
InChIKeyGUJTYJJYGMODNL-WSDLNYQXSA-N
XLogP4.87
TPSA110.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.87
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (CID 3512966) is 2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is COc1ccccc1-c1nc2cc(/N=C/c3cc([N+](=O)[O-])ccc3O)ccc2o1.
What is the InChIKey of 2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The InChIKey is GUJTYJJYGMODNL-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-28-19-5-3-2-4-16(19)21-23-17-11-14(6-9-20(17)29-21)22-12-13-10-15(24(26)27)7-8-18(13)25/h2-12,25H,1H3/b22-12+.
What are the key properties of 2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol has a molecular weight of 389.37 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 3512966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).