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

C21H19N2O4- — CID 7407573

IUPAC1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate
SMILESCc1ccc(/N=C/c2c([O-])c([N+](=O)[O-])cc3oc4c(c23)CCCC4)c(C)c1
InChIInChI=1S/C21H20N2O4/c1-12-7-8-16(13(2)9-12)22-11-15-20-14-5-3-4-6-18(14)27-19(20)10-17(21(15)24)23(25)26/h7-11,24H,3-6H2,1-2H3/p-1/b22-11+
InChIKeyGCEZCCCPOWYXJH-SSDVNMTOSA-M
MW363.39 g/mol
LogP4.66
Rot. Bonds3

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

1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate (PubChem CID 7407573) has the molecular formula C21H19N2O4- and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate
PubChem CID7407573
Molecular FormulaC21H19N2O4-
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate
SMILESCc1ccc(/N=C/c2c([O-])c([N+](=O)[O-])cc3oc4c(c23)CCCC4)c(C)c1
InChIInChI=1S/C21H20N2O4/c1-12-7-8-16(13(2)9-12)22-11-15-20-14-5-3-4-6-18(14)27-19(20)10-17(21(15)24)23(25)26/h7-11,24H,3-6H2,1-2H3/p-1/b22-11+
InChIKeyGCEZCCCPOWYXJH-SSDVNMTOSA-M
XLogP4.66
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
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-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate?
The IUPAC name of 1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate (CID 7407573) is 1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate?
The canonical SMILES for 1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate is Cc1ccc(/N=C/c2c([O-])c([N+](=O)[O-])cc3oc4c(c23)CCCC4)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate?
The InChIKey is GCEZCCCPOWYXJH-SSDVNMTOSA-M. The full InChI is InChI=1S/C21H20N2O4/c1-12-7-8-16(13(2)9-12)22-11-15-20-14-5-3-4-6-18(14)27-19(20)10-17(21(15)24)23(25)26/h7-11,24H,3-6H2,1-2H3/p-1/b22-11+.
What are the key properties of 1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate?
1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate has a molecular weight of 363.39 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate is sourced from PubChem (CID 7407573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).