7-chloro-1-ethyl-3,4-dihydro-1H-isochromene

C11H13ClO — CID 139354460

IUPAC7-chloro-1-ethyl-3,4-dihydro-1H-isochromene
SMILESCCC1OCCc2ccc(Cl)cc21
InChIInChI=1S/C11H13ClO/c1-2-11-10-7-9(12)4-3-8(10)5-6-13-11/h3-4,7,11H,2,5-6H2,1H3
InChIKeyHFLFUGVMRPSLMY-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.36
Rot. Bonds1

About 7-chloro-1-ethyl-3,4-dihydro-1H-isochromene

7-chloro-1-ethyl-3,4-dihydro-1H-isochromene (PubChem CID 139354460) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 7-chloro-1-ethyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name7-chloro-1-ethyl-3,4-dihydro-1H-isochromene
PubChem CID139354460
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name7-chloro-1-ethyl-3,4-dihydro-1H-isochromene
SMILESCCC1OCCc2ccc(Cl)cc21
InChIInChI=1S/C11H13ClO/c1-2-11-10-7-9(12)4-3-8(10)5-6-13-11/h3-4,7,11H,2,5-6H2,1H3
InChIKeyHFLFUGVMRPSLMY-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 134210904
1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile
CID 91095644
(1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene
CID 134211158
1-(2,5-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol
CID 115809497
4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile
CID 80710481
6-chloro-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 61383375
6-chloro-1-fluoro-2,3-dihydro-1H-indene
CID 84717388
3-chloro-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62735993
(4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 86325815
6-chloro-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 54776023
7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10465263
(5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 23652278

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-ethyl-3,4-dihydro-1H-isochromene?
The IUPAC name of 7-chloro-1-ethyl-3,4-dihydro-1H-isochromene (CID 139354460) is 7-chloro-1-ethyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 7-chloro-1-ethyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for 7-chloro-1-ethyl-3,4-dihydro-1H-isochromene is CCC1OCCc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-1-ethyl-3,4-dihydro-1H-isochromene?
The InChIKey is HFLFUGVMRPSLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-2-11-10-7-9(12)4-3-8(10)5-6-13-11/h3-4,7,11H,2,5-6H2,1H3.
What are the key properties of 7-chloro-1-ethyl-3,4-dihydro-1H-isochromene?
7-chloro-1-ethyl-3,4-dihydro-1H-isochromene has a molecular weight of 196.68 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-ethyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 139354460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).