6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine

C22H17BrN2O — CID 174778488

IUPAC6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine
SMILESO=C1CCCc2c1ccc1c2cc(Br)c2ccccc21.c1cnccn1
InChIInChI=1S/C18H13BrO.C4H4N2/c19-17-10-16-12-6-3-7-18(20)15(12)9-8-13(16)11-4-1-2-5-14(11)17;1-2-6-4-3-5-1/h1-2,4-5,8-10H,3,6-7H2;1-4H
InChIKeySAJSMNRKOGTUBZ-UHFFFAOYSA-N
MW405.30 g/mol
LogP5.75
Rot. Bonds

About 6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine

6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine (PubChem CID 174778488) has the molecular formula C22H17BrN2O and a molecular weight of 405.30 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine.

Molecular Properties

Compound Name6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine
PubChem CID174778488
Molecular FormulaC22H17BrN2O
Molecular Weight405.30 g/mol
Exact Mass404.05
IUPAC Name6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine
SMILESO=C1CCCc2c1ccc1c2cc(Br)c2ccccc21.c1cnccn1
InChIInChI=1S/C18H13BrO.C4H4N2/c19-17-10-16-12-6-3-7-18(20)15(12)9-8-13(16)11-4-1-2-5-14(11)17;1-2-6-4-3-5-1/h1-2,4-5,8-10H,3,6-7H2;1-4H
InChIKeySAJSMNRKOGTUBZ-UHFFFAOYSA-N
XLogP5.75
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine?
The IUPAC name of 6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine (CID 174778488) is 6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine.
What is the SMILES notation for 6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine?
The canonical SMILES for 6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine is O=C1CCCc2c1ccc1c2cc(Br)c2ccccc21.c1cnccn1.
What is the InChIKey of 6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine?
The InChIKey is SAJSMNRKOGTUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO.C4H4N2/c19-17-10-16-12-6-3-7-18(20)15(12)9-8-13(16)11-4-1-2-5-14(11)17;1-2-6-4-3-5-1/h1-2,4-5,8-10H,3,6-7H2;1-4H.
What are the key properties of 6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine?
6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine has a molecular weight of 405.30 g/mol, XLogP of 5.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine is sourced from PubChem (CID 174778488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).