5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide

C17H10ClN3O6 — CID 126022966

IUPAC5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C17H10ClN3O6/c18-11-1-2-13-9(3-11)4-16(27-13)17(22)20-19-7-10-5-14-15(26-8-25-14)6-12(10)21(23)24/h1-7H,8H2,(H,20,22)/b19-7-
InChIKeyRWYSJLHDWSCFQL-GXHLCREISA-N
MW387.74 g/mol
LogP3.49
Rot. Bonds4

About 5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126022966) has the molecular formula C17H10ClN3O6 and a molecular weight of 387.74 g/mol. Its IUPAC name is 5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126022966
Molecular FormulaC17H10ClN3O6
Molecular Weight387.74 g/mol
Exact Mass387.03
IUPAC Name5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C17H10ClN3O6/c18-11-1-2-13-9(3-11)4-16(27-13)17(22)20-19-7-10-5-14-15(26-8-25-14)6-12(10)21(23)24/h1-7H,8H2,(H,20,22)/b19-7-
InChIKeyRWYSJLHDWSCFQL-GXHLCREISA-N
XLogP3.49
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.74
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137047412
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 872003
4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 46803887
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022068
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5404816
4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 1349898

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 126022966) is 5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is RWYSJLHDWSCFQL-GXHLCREISA-N. The full InChI is InChI=1S/C17H10ClN3O6/c18-11-1-2-13-9(3-11)4-16(27-13)17(22)20-19-7-10-5-14-15(26-8-25-14)6-12(10)21(23)24/h1-7H,8H2,(H,20,22)/b19-7-.
What are the key properties of 5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 387.74 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126022966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).