3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C12H14ClNO — CID 54217358

IUPAC3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCNC1CCc2ccc(Cl)cc2C(=O)C1
InChIInChI=1S/C12H14ClNO/c1-14-10-5-3-8-2-4-9(13)6-11(8)12(15)7-10/h2,4,6,10,14H,3,5,7H2,1H3
InChIKeyQADMFWJCWPCSSH-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.45
Rot. Bonds1

About 3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 54217358) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID54217358
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCNC1CCc2ccc(Cl)cc2C(=O)C1
InChIInChI=1S/C12H14ClNO/c1-14-10-5-3-8-2-4-9(13)6-11(8)12(15)7-10/h2,4,6,10,14H,3,5,7H2,1H3
InChIKeyQADMFWJCWPCSSH-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S)-6-chloro-2-(4-chlorophenyl)-2,3-dihydroinden-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 54217358) is 3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is CNC1CCc2ccc(Cl)cc2C(=O)C1.
What is the InChIKey of 3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is QADMFWJCWPCSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-14-10-5-3-8-2-4-9(13)6-11(8)12(15)7-10/h2,4,6,10,14H,3,5,7H2,1H3.
What are the key properties of 3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 223.70 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 54217358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).