8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione

C22H15BrO2 — CID 145107605

IUPAC8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione
SMILESCC1C[C@@H]1c1ccc2c(c1)C(=O)c1cc3ccc(Br)cc3cc1C2=O
InChIInChI=1S/C22H15BrO2/c1-11-6-17(11)13-3-5-16-18(9-13)22(25)19-8-12-2-4-15(23)7-14(12)10-20(19)21(16)24/h2-5,7-11,17H,6H2,1H3/t11?,17-/m0/s1
InChIKeyXRBQNAXPHINYHS-KLLZUTDZSA-N
MW391.26 g/mol
LogP5.50
Rot. Bonds1

About 8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione

8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione (PubChem CID 145107605) has the molecular formula C22H15BrO2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione.

Molecular Properties

Compound Name8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione
PubChem CID145107605
Molecular FormulaC22H15BrO2
Molecular Weight391.26 g/mol
Exact Mass390.03
IUPAC Name8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione
SMILESCC1C[C@@H]1c1ccc2c(c1)C(=O)c1cc3ccc(Br)cc3cc1C2=O
InChIInChI=1S/C22H15BrO2/c1-11-6-17(11)13-3-5-16-18(9-13)22(25)19-8-12-2-4-15(23)7-14(12)10-20(19)21(16)24/h2-5,7-11,17H,6H2,1H3/t11?,17-/m0/s1
InChIKeyXRBQNAXPHINYHS-KLLZUTDZSA-N
XLogP5.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.26
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-Bromobenzanthrone
CID 6696
Dibenzo[b,def]chrysene-7,14-dione, dibromo-
CID 73989
7H-Benz(de)anthracen-7-one, 3,9-dibromo-
CID 66498
Pigment Red 168
CID 78084
3,6-Dibromophenanthrene-9,10-quinone
CID 258450
2-Bromoanthraquinone
CID 221013
2-[(4-Bromophenyl)methyl]-3-methyl-naphthalene-1,4-dione
CID 54672682
2-Bromophenanthrene-9,10-dione
CID 12678912
2,7-Dibromophenanthrene-9,10-dione
CID 265843
8,16-Pyranthrenedione, tetrabromo-
CID 112784
1-Bromoacetylpyrene
CID 133483
Bromobenzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione
CID 73990

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione?
The IUPAC name of 8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione (CID 145107605) is 8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione.
What is the SMILES notation for 8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione?
The canonical SMILES for 8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione is CC1C[C@@H]1c1ccc2c(c1)C(=O)c1cc3ccc(Br)cc3cc1C2=O.
What is the InChIKey of 8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione?
The InChIKey is XRBQNAXPHINYHS-KLLZUTDZSA-N. The full InChI is InChI=1S/C22H15BrO2/c1-11-6-17(11)13-3-5-16-18(9-13)22(25)19-8-12-2-4-15(23)7-14(12)10-20(19)21(16)24/h2-5,7-11,17H,6H2,1H3/t11?,17-/m0/s1.
What are the key properties of 8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione?
8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione has a molecular weight of 391.26 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[(1S)-2-methylcyclopropyl]tetracene-5,12-dione is sourced from PubChem (CID 145107605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).