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

C17H15ClN2O5 — CID 51873110

IUPAC4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5/c1-19(9-12-10-24-15-4-2-3-5-16(15)25-12)17(21)13-7-6-11(18)8-14(13)20(22)23/h2-8,12H,9-10H2,1H3/t12-/m0/s1
InChIKeyJIIFLVIZNSAQJF-LBPRGKRZSA-N
MW362.77 g/mol
LogP3.16
Rot. Bonds4

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

4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide (PubChem CID 51873110) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
PubChem CID51873110
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5/c1-19(9-12-10-24-15-4-2-3-5-16(15)25-12)17(21)13-7-6-11(18)8-14(13)20(22)23/h2-8,12H,9-10H2,1H3/t12-/m0/s1
InChIKeyJIIFLVIZNSAQJF-LBPRGKRZSA-N
XLogP3.16
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.16
H-Bond Donors ≤ 50
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

2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide
CID 93239747
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 43009595
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-difluoro-N-methylbenzamide
CID 51144824
6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide
CID 31984219
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline
CID 7858688
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,5-trimethylfuran-3-carboxamide
CID 112792039
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 42905030
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide
CID 97329069
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 55377046

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide (CID 51873110) is 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide is CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide?
The InChIKey is JIIFLVIZNSAQJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-19(9-12-10-24-15-4-2-3-5-16(15)25-12)17(21)13-7-6-11(18)8-14(13)20(22)23/h2-8,12H,9-10H2,1H3/t12-/m0/s1.
What are the key properties of 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide?
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide has a molecular weight of 362.77 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 51873110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).