[1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate

C12H16N2O6S — CID 141418436

IUPAC[1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate
SMILESCOc1cc(CN2CC2COS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-19-12-5-9(3-4-11(12)14(15)16)6-13-7-10(13)8-20-21(2,17)18/h3-5,10H,6-8H2,1-2H3
InChIKeyNBOBTZJHTVBMLA-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.76
Rot. Bonds7

About [1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate

[1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate (PubChem CID 141418436) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is [1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate
PubChem CID141418436
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name[1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate
SMILESCOc1cc(CN2CC2COS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-19-12-5-9(3-4-11(12)14(15)16)6-13-7-10(13)8-20-21(2,17)18/h3-5,10H,6-8H2,1-2H3
InChIKeyNBOBTZJHTVBMLA-UHFFFAOYSA-N
XLogP0.76
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
CID 63677101
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
[1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
CID 115486193
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate?
The IUPAC name of [1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate (CID 141418436) is [1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate?
The canonical SMILES for [1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate is COc1cc(CN2CC2COS(C)(=O)=O)ccc1[N+](=O)[O-].
What is the InChIKey of [1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate?
The InChIKey is NBOBTZJHTVBMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-19-12-5-9(3-4-11(12)14(15)16)6-13-7-10(13)8-20-21(2,17)18/h3-5,10H,6-8H2,1-2H3.
What are the key properties of [1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate?
[1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate has a molecular weight of 316.34 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methoxy-4-nitrophenyl)methyl]aziridin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 141418436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).