9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

C12H15NO — CID 68578352

IUPAC9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESC/C=C/c1cccc2c1OCCNC2
InChIInChI=1S/C12H15NO/c1-2-4-10-5-3-6-11-9-13-7-8-14-12(10)11/h2-6,13H,7-9H2,1H3/b4-2+
InChIKeyUNKGORNWKUOTIW-DUXPYHPUSA-N
MW189.26 g/mol
LogP2.20
Rot. Bonds1

About 9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 68578352) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID68578352
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESC/C=C/c1cccc2c1OCCNC2
InChIInChI=1S/C12H15NO/c1-2-4-10-5-3-6-11-9-13-7-8-14-12(10)11/h2-6,13H,7-9H2,1H3/b4-2+
InChIKeyUNKGORNWKUOTIW-DUXPYHPUSA-N
XLogP2.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine with MolForge

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Related Compounds

8-[(Z)-prop-1-enyl]-4H-1,3-benzodioxine
CID 143586852
methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate
CID 130120340
9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 68578438
9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 68578553
9-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 68577904
9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 25012376
9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 68580169
9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 68580318
4-[(Z)-prop-1-enyl]-1,3-benzodioxole
CID 89214713
4-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 102486201
9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 68579767
9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 68578039

Frequently Asked Questions

What is the IUPAC name of 9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 68578352) is 9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine is C/C=C/c1cccc2c1OCCNC2.
What is the InChIKey of 9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is UNKGORNWKUOTIW-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-4-10-5-3-6-11-9-13-7-8-14-12(10)11/h2-6,13H,7-9H2,1H3/b4-2+.
What are the key properties of 9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 189.26 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 68578352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).