3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine

C16H22ClNO — CID 117449131

IUPAC3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine
SMILESCOc1c(C2CCNC2)cc2c(c1Cl)CCCCC2
InChIInChI=1S/C16H22ClNO/c1-19-16-14(12-7-8-18-10-12)9-11-5-3-2-4-6-13(11)15(16)17/h9,12,18H,2-8,10H2,1H3
InChIKeyXCGVAFDHICRSPS-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.69
Rot. Bonds2

About 3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine

3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine (PubChem CID 117449131) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine.

Molecular Properties

Compound Name3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine
PubChem CID117449131
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine
SMILESCOc1c(C2CCNC2)cc2c(c1Cl)CCCCC2
InChIInChI=1S/C16H22ClNO/c1-19-16-14(12-7-8-18-10-12)9-11-5-3-2-4-6-13(11)15(16)17/h9,12,18H,2-8,10H2,1H3
InChIKeyXCGVAFDHICRSPS-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine with MolForge

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Related Compounds

3-(4-bromo-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine
CID 117495082
2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)morpholine
CID 117476546
2-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine
CID 117418762
1-chloro-3-piperidin-3-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117418867
4-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)piperidine
CID 117402861
4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 117343961
3-(5-bromo-3-chloro-2-methoxyphenyl)pyrrolidine
CID 117469664
3-(5-chloro-3-fluoro-2-methoxyphenyl)pyrrolidine
CID 117331486
3-(4-bromo-2-methoxy-3,5-dimethylphenyl)pyrrolidine
CID 117457157
4-(3-chloro-2,4,5-trimethoxyphenyl)piperidine
CID 117460328
3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine;hydrochloride
CID 169498562
3-(2-chloro-3,6-dimethoxy-4-methylphenyl)pyrrolidine
CID 117392479

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine?
The IUPAC name of 3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine (CID 117449131) is 3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine.
What is the SMILES notation for 3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine?
The canonical SMILES for 3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine is COc1c(C2CCNC2)cc2c(c1Cl)CCCCC2.
What is the InChIKey of 3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine?
The InChIKey is XCGVAFDHICRSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-19-16-14(12-7-8-18-10-12)9-11-5-3-2-4-6-13(11)15(16)17/h9,12,18H,2-8,10H2,1H3.
What are the key properties of 3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine?
3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine has a molecular weight of 279.81 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine is sourced from PubChem (CID 117449131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).