2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol

C21H15N3O4 — CID 4094828

IUPAC2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
SMILESCc1ccc2oc(-c3ccc(/N=C/c4ccccc4[N+](=O)[O-])cc3O)nc2c1
InChIInChI=1S/C21H15N3O4/c1-13-6-9-20-17(10-13)23-21(28-20)16-8-7-15(11-19(16)25)22-12-14-4-2-3-5-18(14)24(26)27/h2-12,25H,1H3/b22-12+
InChIKeySXQGVMLFCAHOTC-WSDLNYQXSA-N
MW373.37 g/mol
LogP5.17
Rot. Bonds4

About 2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol

2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol (PubChem CID 4094828) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol.

Molecular Properties

Compound Name2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
PubChem CID4094828
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
SMILESCc1ccc2oc(-c3ccc(/N=C/c4ccccc4[N+](=O)[O-])cc3O)nc2c1
InChIInChI=1S/C21H15N3O4/c1-13-6-9-20-17(10-13)23-21(28-20)16-8-7-15(11-19(16)25)22-12-14-4-2-3-5-18(14)24(26)27/h2-12,25H,1H3/b22-12+
InChIKeySXQGVMLFCAHOTC-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-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 1048673
2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 1243589
3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol
CID 4569021
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1085263
2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
CID 135556340
5-[(2,5-dichlorophenyl)methylideneamino]-2-(6-methyl-1,3-benzoxazol-2-yl)phenol
CID 5185978
2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 171978560
2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 3512966
4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 4019500
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
CID 2844865

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol?
The IUPAC name of 2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol (CID 4094828) is 2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol.
What is the SMILES notation for 2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol?
The canonical SMILES for 2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol is Cc1ccc2oc(-c3ccc(/N=C/c4ccccc4[N+](=O)[O-])cc3O)nc2c1.
What is the InChIKey of 2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol?
The InChIKey is SXQGVMLFCAHOTC-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-13-6-9-20-17(10-13)23-21(28-20)16-8-7-15(11-19(16)25)22-12-14-4-2-3-5-18(14)24(26)27/h2-12,25H,1H3/b22-12+.
What are the key properties of 2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol?
2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol 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-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol is sourced from PubChem (CID 4094828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).