N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline

C13H19N3O3S — CID 107351012

IUPACN-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
SMILESCCNc1c(CN2CCS(=O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3S/c1-2-14-13-11(4-3-5-12(13)16(17)18)10-15-6-8-20(19)9-7-15/h3-5,14H,2,6-10H2,1H3
InChIKeyLDOYTWVHJSLZHV-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.59
Rot. Bonds5

About N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline

N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline (PubChem CID 107351012) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
PubChem CID107351012
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC NameN-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
SMILESCCNc1c(CN2CCS(=O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3S/c1-2-14-13-11(4-3-5-12(13)16(17)18)10-15-6-8-20(19)9-7-15/h3-5,14H,2,6-10H2,1H3
InChIKeyLDOYTWVHJSLZHV-UHFFFAOYSA-N
XLogP1.59
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.59
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-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351459
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 107351251
N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline
CID 107351575
2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
CID 107350638
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351601
N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351727
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
CID 107351669
[2-[(4-ethylpiperidin-1-yl)methyl]-6-nitrophenyl]hydrazine
CID 107352957
[2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 107353157

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline?
The IUPAC name of N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline (CID 107351012) is N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline.
What is the SMILES notation for N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline?
The canonical SMILES for N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline is CCNc1c(CN2CCS(=O)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline?
The InChIKey is LDOYTWVHJSLZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-2-14-13-11(4-3-5-12(13)16(17)18)10-15-6-8-20(19)9-7-15/h3-5,14H,2,6-10H2,1H3.
What are the key properties of N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline?
N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline has a molecular weight of 297.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline is sourced from PubChem (CID 107351012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).