N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide

C17H16N2O7 — CID 1346584

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H16N2O7/c1-23-14-6-11(12(19(21)22)7-15(14)24-2)17(20)18-8-10-3-4-13-16(5-10)26-9-25-13/h3-7H,8-9H2,1-2H3,(H,18,20)
InChIKeyKHESPRKLPNYKOW-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.27
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 1346584) has the molecular formula C17H16N2O7 and a molecular weight of 360.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide
PubChem CID1346584
Molecular FormulaC17H16N2O7
Molecular Weight360.32 g/mol
Exact Mass360.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H16N2O7/c1-23-14-6-11(12(19(21)22)7-15(14)24-2)17(20)18-8-10-3-4-13-16(5-10)26-9-25-13/h3-7H,8-9H2,1-2H3,(H,18,20)
InChIKeyKHESPRKLPNYKOW-UHFFFAOYSA-N
XLogP2.27
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide (CID 1346584) is N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is KHESPRKLPNYKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7/c1-23-14-6-11(12(19(21)22)7-15(14)24-2)17(20)18-8-10-3-4-13-16(5-10)26-9-25-13/h3-7H,8-9H2,1-2H3,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 360.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 1346584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).