3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

C15H9Cl2N3O5 — CID 6140040

IUPAC3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl2N3O5/c16-10-2-1-8(3-11(10)17)15(21)19-18-6-9-4-13-14(25-7-24-13)5-12(9)20(22)23/h1-6H,7H2,(H,19,21)/b18-6-
InChIKeySNFBPWREAAEPDJ-FXBPXSCXSA-N
MW382.16 g/mol
LogP3.39
Rot. Bonds4

About 3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 6140040) has the molecular formula C15H9Cl2N3O5 and a molecular weight of 382.16 g/mol. Its IUPAC name is 3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID6140040
Molecular FormulaC15H9Cl2N3O5
Molecular Weight382.16 g/mol
Exact Mass380.99
IUPAC Name3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl2N3O5/c16-10-2-1-8(3-11(10)17)15(21)19-18-6-9-4-13-14(25-7-24-13)5-12(9)20(22)23/h1-6H,7H2,(H,19,21)/b18-6-
InChIKeySNFBPWREAAEPDJ-FXBPXSCXSA-N
XLogP3.39
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.16
LogP ≤ 53.39
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

3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 872003
3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126109970
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5404816
3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2592613
4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 46803887
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The IUPAC name of 3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 6140040) is 3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is SNFBPWREAAEPDJ-FXBPXSCXSA-N. The full InChI is InChI=1S/C15H9Cl2N3O5/c16-10-2-1-8(3-11(10)17)15(21)19-18-6-9-4-13-14(25-7-24-13)5-12(9)20(22)23/h1-6H,7H2,(H,19,21)/b18-6-.
What are the key properties of 3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 382.16 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 6140040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).