6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine

C12H15NO3 — CID 104523658

IUPAC6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine
SMILESCC1(C)CCNc2cc3c(cc2O1)OCO3
InChIInChI=1S/C12H15NO3/c1-12(2)3-4-13-8-5-10-11(15-7-14-10)6-9(8)16-12/h5-6,13H,3-4,7H2,1-2H3
InChIKeyGVISMSYFUVFLCB-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.39
Rot. Bonds

About 6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine

6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine (PubChem CID 104523658) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine.

Molecular Properties

Compound Name6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine
PubChem CID104523658
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine
SMILESCC1(C)CCNc2cc3c(cc2O1)OCO3
InChIInChI=1S/C12H15NO3/c1-12(2)3-4-13-8-5-10-11(15-7-14-10)6-9(8)16-12/h5-6,13H,3-4,7H2,1-2H3
InChIKeyGVISMSYFUVFLCB-UHFFFAOYSA-N
XLogP2.39
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6,6-dimethyl-7H-[1,3]dioxolo[4,5-g]chromen-8-one
CID 12531628
6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinoline
CID 84620541
6,6,8-trimethyl-7H-[1,3]dioxolo[4,5-g]chromen-8-amine
CID 82194483
2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine
CID 113422620
14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one
CID 118738446
2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile
CID 10535622
6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine
CID 113422628
2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117456976
spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]
CID 166736064
3-(1,3-benzodioxol-5-yl)-3-methylpiperidine
CID 82285836
5-(1-methylcyclobutyl)-1,3-benzodioxole
CID 130983520
6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine
CID 162423996

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine?
The IUPAC name of 6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine (CID 104523658) is 6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine.
What is the SMILES notation for 6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine?
The canonical SMILES for 6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine is CC1(C)CCNc2cc3c(cc2O1)OCO3.
What is the InChIKey of 6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine?
The InChIKey is GVISMSYFUVFLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2)3-4-13-8-5-10-11(15-7-14-10)6-9(8)16-12/h5-6,13H,3-4,7H2,1-2H3.
What are the key properties of 6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine?
6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine has a molecular weight of 221.26 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine is sourced from PubChem (CID 104523658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).