7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione

C13H14ClNO2 — CID 126694549

IUPAC7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione
SMILESNC1CC(=O)c2ccc(Cl)cc2CCCC1=O
InChIInChI=1S/C13H14ClNO2/c14-9-4-5-10-8(6-9)2-1-3-12(16)11(15)7-13(10)17/h4-6,11H,1-3,7,15H2
InChIKeyYKCGNQLFQAXAOB-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.15
Rot. Bonds

About 7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione

7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione (PubChem CID 126694549) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione.

Molecular Properties

Compound Name7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione
PubChem CID126694549
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione
SMILESNC1CC(=O)c2ccc(Cl)cc2CCCC1=O
InChIInChI=1S/C13H14ClNO2/c14-9-4-5-10-8(6-9)2-1-3-12(16)11(15)7-13(10)17/h4-6,11H,1-3,7,15H2
InChIKeyYKCGNQLFQAXAOB-UHFFFAOYSA-N
XLogP2.15
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione?
The IUPAC name of 7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione (CID 126694549) is 7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione.
What is the SMILES notation for 7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione?
The canonical SMILES for 7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione is NC1CC(=O)c2ccc(Cl)cc2CCCC1=O.
What is the InChIKey of 7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione?
The InChIKey is YKCGNQLFQAXAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-9-4-5-10-8(6-9)2-1-3-12(16)11(15)7-13(10)17/h4-6,11H,1-3,7,15H2.
What are the key properties of 7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione?
7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione has a molecular weight of 251.71 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-chloro-7,9,10,11-tetrahydro-6H-benzo[9]annulene-5,8-dione is sourced from PubChem (CID 126694549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).