ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate

C12H14N2O5 — CID 163783351

IUPACethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1c2cc(N=O)ccc2OCC1O
InChIInChI=1S/C12H14N2O5/c1-2-18-12(16)6-14-9-5-8(13-17)3-4-10(9)19-7-11(14)15/h3-5,11,15H,2,6-7H2,1H3
InChIKeyMQMKIGWGUYMLKL-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.16
Rot. Bonds4

About ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate

ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate (PubChem CID 163783351) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
PubChem CID163783351
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Nameethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1c2cc(N=O)ccc2OCC1O
InChIInChI=1S/C12H14N2O5/c1-2-18-12(16)6-14-9-5-8(13-17)3-4-10(9)19-7-11(14)15/h3-5,11,15H,2,6-7H2,1H3
InChIKeyMQMKIGWGUYMLKL-UHFFFAOYSA-N
XLogP1.16
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate
CID 89203073
bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate
CID 23517643
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
ethyl 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 24716088
ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate
CID 162356326
ethyl 2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]acetate
CID 63097126
ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 54031380
ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
CID 46344356
ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 44724583
ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 82025463
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054
tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 11324696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate (CID 163783351) is ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate is CCOC(=O)CN1c2cc(N=O)ccc2OCC1O.
What is the InChIKey of ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate?
The InChIKey is MQMKIGWGUYMLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-2-18-12(16)6-14-9-5-8(13-17)3-4-10(9)19-7-11(14)15/h3-5,11,15H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate?
ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate has a molecular weight of 266.25 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 163783351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).