4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol

C22H16ClN3O4 — CID 3693093

IUPAC4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
SMILESCc1cc2nc(-c3cccc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4O)c3)oc2cc1C
InChIInChI=1S/C22H16ClN3O4/c1-12-6-18-20(7-13(12)2)30-22(25-18)14-4-3-5-17(9-14)24-11-15-8-16(23)10-19(21(15)27)26(28)29/h3-11,27H,1-2H3/b24-11+
InChIKeyKKPXFDLMTIJSAN-BHGWPJFGSA-N
MW421.84 g/mol
LogP6.13
Rot. Bonds4

About 4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol

4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol (PubChem CID 3693093) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is 4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
PubChem CID3693093
Molecular FormulaC22H16ClN3O4
Molecular Weight421.84 g/mol
Exact Mass421.08
IUPAC Name4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
SMILESCc1cc2nc(-c3cccc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4O)c3)oc2cc1C
InChIInChI=1S/C22H16ClN3O4/c1-12-6-18-20(7-13(12)2)30-22(25-18)14-4-3-5-17(9-14)24-11-15-8-16(23)10-19(21(15)27)26(28)29/h3-11,27H,1-2H3/b24-11+
InChIKeyKKPXFDLMTIJSAN-BHGWPJFGSA-N
XLogP6.13
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.84
LogP ≤ 56.13
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

4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 4225190
3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol
CID 4569021
2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4993128
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol
CID 137085029
2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3933780
2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 1243589
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol
CID 4015317
4-chloro-2-(naphthalen-2-yliminomethyl)-6-nitrophenol
CID 135595089
1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 171979627
4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
CID 3513482

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol (CID 3693093) is 4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol is Cc1cc2nc(-c3cccc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4O)c3)oc2cc1C.
What is the InChIKey of 4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
The InChIKey is KKPXFDLMTIJSAN-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c1-12-6-18-20(7-13(12)2)30-22(25-18)14-4-3-5-17(9-14)24-11-15-8-16(23)10-19(21(15)27)26(28)29/h3-11,27H,1-2H3/b24-11+.
What are the key properties of 4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol?
4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol has a molecular weight of 421.84 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 3693093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).