9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane

C11H16N2O2 — CID 145093037

IUPAC9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane
SMILESCC.Nc1cccc2c1OCC(=O)NC2
InChIInChI=1S/C9H10N2O2.C2H6/c10-7-3-1-2-6-4-11-8(12)5-13-9(6)7;1-2/h1-3H,4-5,10H2,(H,11,12);1-2H3
InChIKeyPMKUICWAAMEAEH-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.30
Rot. Bonds

About 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane

9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane (PubChem CID 145093037) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane.

Molecular Properties

Compound Name9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane
PubChem CID145093037
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane
SMILESCC.Nc1cccc2c1OCC(=O)NC2
InChIInChI=1S/C9H10N2O2.C2H6/c10-7-3-1-2-6-4-11-8(12)5-13-9(6)7;1-2/h1-3H,4-5,10H2,(H,11,12);1-2H3
InChIKeyPMKUICWAAMEAEH-UHFFFAOYSA-N
XLogP1.30
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

9-amino-1,4-benzoxazepine-3,5-dione
CID 131172420
4,5-dihydropyrido[3,2-f][1,4]oxazepin-3-one
CID 67223618
7-amino-3H-2-benzofuran-1-one
CID 10909726
8-amino-2,4-dihydro-1H-isoquinolin-3-one
CID 124925857
3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone
CID 11803408
13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone
CID 100982458
2,3-dihydro-1-benzofuran-7-amine;hydrobromide
CID 168986288
22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione
CID 86077985
2,4-dihydro-1H-isoquinolin-3-one;ethane;methane
CID 158727662
37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione
CID 177463511
2,3-dihydro-1,4-benzodioxin-5-amine;ethane
CID 170590929
7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
CID 712158

Frequently Asked Questions

What is the IUPAC name of 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane?
The IUPAC name of 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane (CID 145093037) is 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane.
What is the SMILES notation for 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane?
The canonical SMILES for 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane is CC.Nc1cccc2c1OCC(=O)NC2.
What is the InChIKey of 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane?
The InChIKey is PMKUICWAAMEAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2.C2H6/c10-7-3-1-2-6-4-11-8(12)5-13-9(6)7;1-2/h1-3H,4-5,10H2,(H,11,12);1-2H3.
What are the key properties of 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane?
9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane has a molecular weight of 208.26 g/mol, XLogP of 1.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-4,5-dihydro-1,4-benzoxazepin-3-one;ethane is sourced from PubChem (CID 145093037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).