N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H15ClN2O5 — CID 51298845

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C17H15ClN2O5/c1-19(9-11-8-12(20(22)23)6-7-13(11)18)17(21)16-10-24-14-4-2-3-5-15(14)25-16/h2-8,16H,9-10H2,1H3
InChIKeyLZLRHOVHSVODPO-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.05
Rot. Bonds4

About N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51298845) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51298845
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C17H15ClN2O5/c1-19(9-11-8-12(20(22)23)6-7-13(11)18)17(21)16-10-24-14-4-2-3-5-15(14)25-16/h2-8,16H,9-10H2,1H3
InChIKeyLZLRHOVHSVODPO-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 24682249
(3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7464009
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51233290
(3R)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7697200
N-(2-hydroxy-2-methylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79291238
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132658204
N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134054803
(3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9094456
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline
CID 43009208
(3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2715568
N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide
CID 42938378

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51298845) is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)C1COc2ccccc2O1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LZLRHOVHSVODPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-19(9-11-8-12(20(22)23)6-7-13(11)18)17(21)16-10-24-14-4-2-3-5-15(14)25-16/h2-8,16H,9-10H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 362.77 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51298845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).