N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline

C13H18N2O4 — CID 107352196

IUPACN-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline
SMILESCNc1c(COCC2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-14-13-10(4-2-6-12(13)15(16)17)8-18-9-11-5-3-7-19-11/h2,4,6,11,14H,3,5,7-9H2,1H3
InChIKeyHTWVRLXHLDIXDN-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.33
Rot. Bonds6

About N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline

N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline (PubChem CID 107352196) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline
PubChem CID107352196
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline
SMILESCNc1c(COCC2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-14-13-10(4-2-6-12(13)15(16)17)8-18-9-11-5-3-7-19-11/h2,4,6,11,14H,3,5,7-9H2,1H3
InChIKeyHTWVRLXHLDIXDN-UHFFFAOYSA-N
XLogP2.33
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.33
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

N-methyl-2-nitro-6-(oxan-2-ylmethoxymethyl)aniline
CID 107352212
2-nitro-6-(oxan-2-ylmethoxymethyl)aniline
CID 107352211
N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline
CID 107352339
N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline
CID 107352087
2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline
CID 107352397
2-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24702281
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-methyl-6-nitroaniline
CID 107350983
(2R)-N'-(2-nitrophenyl)-2-[[(2R)-oxolan-2-yl]methoxy]propanehydrazide
CID 95281197
2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol
CID 97294081
N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine
CID 107351494
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351334

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline?
The IUPAC name of N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline (CID 107352196) is N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline.
What is the SMILES notation for N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline?
The canonical SMILES for N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline is CNc1c(COCC2CCCO2)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline?
The InChIKey is HTWVRLXHLDIXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-14-13-10(4-2-6-12(13)15(16)17)8-18-9-11-5-3-7-19-11/h2,4,6,11,14H,3,5,7-9H2,1H3.
What are the key properties of N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline?
N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline has a molecular weight of 266.30 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline is sourced from PubChem (CID 107352196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).