1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol

C21H20N2O4 — CID 1354523

IUPAC1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol
SMILESCc1ccc(/N=C/c2c(O)c([N+](=O)[O-])cc3oc4c(c23)CCCC4)cc1C
InChIInChI=1S/C21H20N2O4/c1-12-7-8-14(9-13(12)2)22-11-16-20-15-5-3-4-6-18(15)27-19(20)10-17(21(16)24)23(25)26/h7-11,24H,3-6H2,1-2H3/b22-11+
InChIKeyBULWMRRAZOZNLF-SSDVNMTOSA-N
MW364.40 g/mol
LogP5.29
Rot. Bonds3

About 1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol

1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol (PubChem CID 1354523) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol
PubChem CID1354523
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol
SMILESCc1ccc(/N=C/c2c(O)c([N+](=O)[O-])cc3oc4c(c23)CCCC4)cc1C
InChIInChI=1S/C21H20N2O4/c1-12-7-8-14(9-13(12)2)22-11-16-20-15-5-3-4-6-18(15)27-19(20)10-17(21(16)24)23(25)26/h7-11,24H,3-6H2,1-2H3/b22-11+
InChIKeyBULWMRRAZOZNLF-SSDVNMTOSA-N
XLogP5.29
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The IUPAC name of 1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol (CID 1354523) is 1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The canonical SMILES for 1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol is Cc1ccc(/N=C/c2c(O)c([N+](=O)[O-])cc3oc4c(c23)CCCC4)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The InChIKey is BULWMRRAZOZNLF-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-7-8-14(9-13(12)2)22-11-16-20-15-5-3-4-6-18(15)27-19(20)10-17(21(16)24)23(25)26/h7-11,24H,3-6H2,1-2H3/b22-11+.
What are the key properties of 1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol?
1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol has a molecular weight of 364.40 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol is sourced from PubChem (CID 1354523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).