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

C15H10ClN3O5 — CID 774314

IUPAC3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2)c1cccc(Cl)c1
InChIInChI=1S/C15H10ClN3O5/c16-11-3-1-2-9(4-11)15(20)18-17-7-10-5-13-14(24-8-23-13)6-12(10)19(21)22/h1-7H,8H2,(H,18,20)
InChIKeyIECUZIIBFQGPIV-UHFFFAOYSA-N
MW347.71 g/mol
LogP2.74
Rot. Bonds4

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

3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 774314) has the molecular formula C15H10ClN3O5 and a molecular weight of 347.71 g/mol. Its IUPAC name is 3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID774314
Molecular FormulaC15H10ClN3O5
Molecular Weight347.71 g/mol
Exact Mass347.03
IUPAC Name3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2)c1cccc(Cl)c1
InChIInChI=1S/C15H10ClN3O5/c16-11-3-1-2-9(4-11)15(20)18-17-7-10-5-13-14(24-8-23-13)6-12(10)19(21)22/h1-7H,8H2,(H,18,20)
InChIKeyIECUZIIBFQGPIV-UHFFFAOYSA-N
XLogP2.74
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.71
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The IUPAC name of 3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 774314) is 3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is O=C(NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is IECUZIIBFQGPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O5/c16-11-3-1-2-9(4-11)15(20)18-17-7-10-5-13-14(24-8-23-13)6-12(10)19(21)22/h1-7H,8H2,(H,18,20).
What are the key properties of 3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 347.71 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 774314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).