tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate

C15H19N3O6 — CID 174735072

IUPACtert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCOc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H19N3O6/c1-15(2,3)24-14(20)16-9-13(19)17-6-7-23-12-8-10(18(21)22)4-5-11(12)17/h4-5,8H,6-7,9H2,1-3H3,(H,16,20)
InChIKeyITMWXKLDNUDWIR-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.84
Rot. Bonds3

About tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate

tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate (PubChem CID 174735072) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate
PubChem CID174735072
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Nametert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCOc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H19N3O6/c1-15(2,3)24-14(20)16-9-13(19)17-6-7-23-12-8-10(18(21)22)4-5-11(12)17/h4-5,8H,6-7,9H2,1-3H3,(H,16,20)
InChIKeyITMWXKLDNUDWIR-UHFFFAOYSA-N
XLogP1.84
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880548
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 162384000
tert-butyl N-[2-[7-(3-nitrophenyl)-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]carbamate
CID 90771215
propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 67264272
tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate
CID 174735074
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
CID 70405485
7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine
CID 16659312
tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 167066833
[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate
CID 122686175
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate (CID 174735072) is tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCOc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate?
The InChIKey is ITMWXKLDNUDWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-15(2,3)24-14(20)16-9-13(19)17-6-7-23-12-8-10(18(21)22)4-5-11(12)17/h4-5,8H,6-7,9H2,1-3H3,(H,16,20).
What are the key properties of tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate has a molecular weight of 337.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 174735072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).