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

C15H12N2O5 — CID 758504

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O5/c18-15(11-2-4-12(5-3-11)17(19)20)16-8-10-1-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2,(H,16,18)
InChIKeyYCSMAKFJFYGZSF-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.25
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide (PubChem CID 758504) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
PubChem CID758504
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O5/c18-15(11-2-4-12(5-3-11)17(19)20)16-8-10-1-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2,(H,16,18)
InChIKeyYCSMAKFJFYGZSF-UHFFFAOYSA-N
XLogP2.25
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
CID 30267340
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzamide
CID 41179036
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
CID 9391669
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide
CID 22467580
N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 4593674
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide (CID 758504) is N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide?
The InChIKey is YCSMAKFJFYGZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-15(11-2-4-12(5-3-11)17(19)20)16-8-10-1-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2,(H,16,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide has a molecular weight of 300.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide is sourced from PubChem (CID 758504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).