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

C21H20N3O4- — CID 7370896

IUPAC1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate
SMILESCN(C)c1ccc(/N=C/c2c([O-])c([N+](=O)[O-])cc3oc4c(c23)CCCC4)cc1
InChIInChI=1S/C21H21N3O4/c1-23(2)14-9-7-13(8-10-14)22-12-16-20-15-5-3-4-6-18(15)28-19(20)11-17(21(16)25)24(26)27/h7-12,25H,3-6H2,1-2H3/p-1/b22-12+
InChIKeyMKGLOQXJFSBAEE-WSDLNYQXSA-M
MW378.41 g/mol
LogP4.11
Rot. Bonds4

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

1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate (PubChem CID 7370896) has the molecular formula C21H20N3O4- and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate
PubChem CID7370896
Molecular FormulaC21H20N3O4-
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate
SMILESCN(C)c1ccc(/N=C/c2c([O-])c([N+](=O)[O-])cc3oc4c(c23)CCCC4)cc1
InChIInChI=1S/C21H21N3O4/c1-23(2)14-9-7-13(8-10-14)22-12-16-20-15-5-3-4-6-18(15)28-19(20)11-17(21(16)25)24(26)27/h7-12,25H,3-6H2,1-2H3/p-1/b22-12+
InChIKeyMKGLOQXJFSBAEE-WSDLNYQXSA-M
XLogP4.11
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate (CID 7370896) is 1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate is CN(C)c1ccc(/N=C/c2c([O-])c([N+](=O)[O-])cc3oc4c(c23)CCCC4)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate?
The InChIKey is MKGLOQXJFSBAEE-WSDLNYQXSA-M. The full InChI is InChI=1S/C21H21N3O4/c1-23(2)14-9-7-13(8-10-14)22-12-16-20-15-5-3-4-6-18(15)28-19(20)11-17(21(16)25)24(26)27/h7-12,25H,3-6H2,1-2H3/p-1/b22-12+.
What are the key properties of 1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate?
1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate has a molecular weight of 378.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate is sourced from PubChem (CID 7370896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).