N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide

C15H11IN2O5 — CID 38884952

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C15H11IN2O5/c16-12-3-2-10(18(20)21)8-11(12)15(19)17-9-1-4-13-14(7-9)23-6-5-22-13/h1-4,7-8H,5-6H2,(H,17,19)
InChIKeyZQAPTLJLYPEDKB-UHFFFAOYSA-N
MW426.17 g/mol
LogP3.22
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide (PubChem CID 38884952) has the molecular formula C15H11IN2O5 and a molecular weight of 426.17 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide
PubChem CID38884952
Molecular FormulaC15H11IN2O5
Molecular Weight426.17 g/mol
Exact Mass425.97
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C15H11IN2O5/c16-12-3-2-10(18(20)21)8-11(12)15(19)17-9-1-4-13-14(7-9)23-6-5-22-13/h1-4,7-8H,5-6H2,(H,17,19)
InChIKeyZQAPTLJLYPEDKB-UHFFFAOYSA-N
XLogP3.22
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
CID 1370156
2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 38922652
2-iodo-N-(4-iodophenyl)-5-nitrobenzamide
CID 38888111
2-iodo-5-nitro-N-(3-nitrophenyl)benzamide
CID 38925983
N-(3-acetamidophenyl)-2-iodo-5-nitrobenzamide
CID 38887087
2-iodo-N-(1-methyl-6-oxo-3-pyridinyl)-5-nitrobenzamide
CID 61041820
N-(3-chloro-5-fluorophenyl)-2-iodo-5-nitrobenzamide
CID 103774972
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]benzamide
CID 92656297
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 42150971
N-[4-(difluoromethoxy)phenyl]-2-iodo-5-nitrobenzamide
CID 38902692
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 166792153
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide
CID 55684577

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide (CID 38884952) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide is O=C(Nc1ccc2c(c1)OCCO2)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide?
The InChIKey is ZQAPTLJLYPEDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IN2O5/c16-12-3-2-10(18(20)21)8-11(12)15(19)17-9-1-4-13-14(7-9)23-6-5-22-13/h1-4,7-8H,5-6H2,(H,17,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide has a molecular weight of 426.17 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide is sourced from PubChem (CID 38884952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).