2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate

C11H14N2O5S — CID 118889025

IUPAC2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate
SMILESCS(=O)OCCN1CCOc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H14N2O5S/c1-19(16)18-7-5-12-4-6-17-11-8-9(13(14)15)2-3-10(11)12/h2-3,8H,4-7H2,1H3
InChIKeyYOKZYNZYZCBYOU-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.10
Rot. Bonds5

About 2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate

2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate (PubChem CID 118889025) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate.

Molecular Properties

Compound Name2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate
PubChem CID118889025
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate
SMILESCS(=O)OCCN1CCOc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H14N2O5S/c1-19(16)18-7-5-12-4-6-17-11-8-9(13(14)15)2-3-10(11)12/h2-3,8H,4-7H2,1H3
InChIKeyYOKZYNZYZCBYOU-UHFFFAOYSA-N
XLogP1.10
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine
CID 16659312
ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane
CID 172622661
N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 143919927
1-(2-methoxyethyl)-7-nitro-3,4-dihydro-2H-quinoline
CID 69040269
2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880548
4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 67263378
tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate
CID 174735072
propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 67264272
N,N-dimethyl-2-(6-nitro-2,3-dihydroindol-1-yl)ethanamine
CID 18914093
4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine
CID 141441118
4-[2-(2-methoxyethoxy)ethyl]-2,3-dihydro-1,4-benzoxazine
CID 163276565
N-methyl-2-morpholin-4-yl-5-nitroaniline
CID 174765763

Frequently Asked Questions

What is the IUPAC name of 2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate?
The IUPAC name of 2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate (CID 118889025) is 2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate.
What is the SMILES notation for 2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate?
The canonical SMILES for 2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate is CS(=O)OCCN1CCOc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate?
The InChIKey is YOKZYNZYZCBYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-19(16)18-7-5-12-4-6-17-11-8-9(13(14)15)2-3-10(11)12/h2-3,8H,4-7H2,1H3.
What are the key properties of 2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate?
2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate has a molecular weight of 286.31 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate is sourced from PubChem (CID 118889025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).