2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide

C16H13ClN2O5 — CID 7924883

IUPAC2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H13ClN2O5/c17-13-7-10(19(21)22)5-6-12(13)16(20)18-8-11-9-23-14-3-1-2-4-15(14)24-11/h1-7,11H,8-9H2,(H,18,20)/t11-/m1/s1
InChIKeyZUUDLUNDDCHELF-LLVKDONJSA-N
MW348.74 g/mol
LogP2.82
Rot. Bonds4

About 2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide

2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide (PubChem CID 7924883) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is 2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
PubChem CID7924883
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H13ClN2O5/c17-13-7-10(19(21)22)5-6-12(13)16(20)18-8-11-9-23-14-3-1-2-4-15(14)24-11/h1-7,11H,8-9H2,(H,18,20)/t11-/m1/s1
InChIKeyZUUDLUNDDCHELF-LLVKDONJSA-N
XLogP2.82
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.82
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

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 55356232
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(dimethylamino)-5-nitrobenzamide
CID 51154791
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 24682249
2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide
CID 47296658
5-bromo-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 4826125
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-2-nitrobenzamide
CID 7924835
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 4827251
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea
CID 39972974
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline
CID 43009208
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide (CID 7924883) is 2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide is O=C(NC[C@@H]1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide?
The InChIKey is ZUUDLUNDDCHELF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c17-13-7-10(19(21)22)5-6-12(13)16(20)18-8-11-9-23-14-3-1-2-4-15(14)24-11/h1-7,11H,8-9H2,(H,18,20)/t11-/m1/s1.
What are the key properties of 2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide?
2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide has a molecular weight of 348.74 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 7924883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).