7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

C12H14ClNO — CID 90723595

IUPAC7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESC=CC1CC(O)Cc2cc(Cl)ccc2N1
InChIInChI=1S/C12H14ClNO/c1-2-10-7-11(15)6-8-5-9(13)3-4-12(8)14-10/h2-5,10-11,14-15H,1,6-7H2
InChIKeyVNDWLHUXPDGORW-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.61
Rot. Bonds1

About 7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (PubChem CID 90723595) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.

Molecular Properties

Compound Name7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
PubChem CID90723595
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESC=CC1CC(O)Cc2cc(Cl)ccc2N1
InChIInChI=1S/C12H14ClNO/c1-2-10-7-11(15)6-8-5-9(13)3-4-12(8)14-10/h2-5,10-11,14-15H,1,6-7H2
InChIKeyVNDWLHUXPDGORW-UHFFFAOYSA-N
XLogP2.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 83486702
2-prop-2-enyl-2,3-dihydro-1H-indol-5-ol
CID 102526168
(2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 139062278
1-(5-chloro-2,3-dihydro-1H-indol-2-yl)-N-methylmethanamine
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1-(5-chloro-2,3-dihydro-1H-indol-2-yl)-N-methylpropan-2-amine
CID 117201101
ethyl (2R)-5-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 142661958
methyl (2R)-5-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 21344957
6-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 21445338
5-bromo-2-[(2S)-5-chloro-2,3-dihydro-1H-indol-2-yl]phenol
CID 129392202
5-fluoro-2-prop-2-enyl-2,3-dihydro-1H-indole
CID 119086663
2-(difluoromethyl)-2,3-dihydro-1H-indol-5-ol
CID 84659924
3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]cyclohexan-1-ol
CID 81328885

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The IUPAC name of 7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (CID 90723595) is 7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.
What is the SMILES notation for 7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The canonical SMILES for 7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is C=CC1CC(O)Cc2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The InChIKey is VNDWLHUXPDGORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-2-10-7-11(15)6-8-5-9(13)3-4-12(8)14-10/h2-5,10-11,14-15H,1,6-7H2.
What are the key properties of 7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol has a molecular weight of 223.70 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is sourced from PubChem (CID 90723595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).