propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate

C13H16N2O5 — CID 67264272

IUPACpropan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCC(C)OC(=O)N1CCCOc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H16N2O5/c1-9(2)20-13(16)14-6-3-7-19-12-8-10(15(17)18)4-5-11(12)14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyHZCACYLSHWGRCM-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.73
Rot. Bonds2

About propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate

propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate (PubChem CID 67264272) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
PubChem CID67264272
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namepropan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCC(C)OC(=O)N1CCCOc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H16N2O5/c1-9(2)20-13(16)14-6-3-7-19-12-8-10(15(17)18)4-5-11(12)14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyHZCACYLSHWGRCM-UHFFFAOYSA-N
XLogP2.73
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
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

2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880548
tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate
CID 174735072
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 66829621
N,N-dimethyl-4-[(1S)-1-(3-nitrophenyl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 97088911
ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane
CID 172622661
2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate
CID 118889025
7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine
CID 16659312
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142713
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The IUPAC name of propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate (CID 67264272) is propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate.
What is the SMILES notation for propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The canonical SMILES for propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate is CC(C)OC(=O)N1CCCOc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The InChIKey is HZCACYLSHWGRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9(2)20-13(16)14-6-3-7-19-12-8-10(15(17)18)4-5-11(12)14/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate is sourced from PubChem (CID 67264272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).