3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

C16H12ClN3O5 — CID 6863417

IUPAC3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1Cl
InChIInChI=1S/C16H12ClN3O5/c1-9-2-3-10(4-12(9)17)16(21)19-18-7-11-5-14-15(25-8-24-14)6-13(11)20(22)23/h2-7H,8H2,1H3,(H,19,21)/b18-7+
InChIKeyQGXGDSGYPKSJEX-CNHKJKLMSA-N
MW361.74 g/mol
LogP3.05
Rot. Bonds4

About 3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 6863417) has the molecular formula C16H12ClN3O5 and a molecular weight of 361.74 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID6863417
Molecular FormulaC16H12ClN3O5
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1Cl
InChIInChI=1S/C16H12ClN3O5/c1-9-2-3-10(4-12(9)17)16(21)19-18-7-11-5-14-15(25-8-24-14)6-13(11)20(22)23/h2-7H,8H2,1H3,(H,19,21)/b18-7+
InChIKeyQGXGDSGYPKSJEX-CNHKJKLMSA-N
XLogP3.05
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 53.05
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-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 6863417) is 3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is Cc1ccc(C(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is QGXGDSGYPKSJEX-CNHKJKLMSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c1-9-2-3-10(4-12(9)17)16(21)19-18-7-11-5-14-15(25-8-24-14)6-13(11)20(22)23/h2-7H,8H2,1H3,(H,19,21)/b18-7+.
What are the key properties of 3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 361.74 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 6863417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).