1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone

C21H15BrNO+ — CID 88563693

IUPAC1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone
SMILESO=C(C[n+]1ccccc1)c1ccc2cc(Br)c3ccccc3c2c1
InChIInChI=1S/C21H15BrNO/c22-20-13-15-8-9-16(21(24)14-23-10-4-1-5-11-23)12-19(15)17-6-2-3-7-18(17)20/h1-13H,14H2/q+1
InChIKeyOMKSFLZRVUXNMO-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.93
Rot. Bonds3

About 1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone

1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone (PubChem CID 88563693) has the molecular formula C21H15BrNO+ and a molecular weight of 377.26 g/mol. Its IUPAC name is 1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone.

Molecular Properties

Compound Name1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone
PubChem CID88563693
Molecular FormulaC21H15BrNO+
Molecular Weight377.26 g/mol
Exact Mass376.03
IUPAC Name1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone
SMILESO=C(C[n+]1ccccc1)c1ccc2cc(Br)c3ccccc3c2c1
InChIInChI=1S/C21H15BrNO/c22-20-13-15-8-9-16(21(24)14-23-10-4-1-5-11-23)12-19(15)17-6-2-3-7-18(17)20/h1-13H,14H2/q+1
InChIKeyOMKSFLZRVUXNMO-UHFFFAOYSA-N
XLogP4.93
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone?
The IUPAC name of 1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone (CID 88563693) is 1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone.
What is the SMILES notation for 1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone?
The canonical SMILES for 1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone is O=C(C[n+]1ccccc1)c1ccc2cc(Br)c3ccccc3c2c1.
What is the InChIKey of 1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone?
The InChIKey is OMKSFLZRVUXNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrNO/c22-20-13-15-8-9-16(21(24)14-23-10-4-1-5-11-23)12-19(15)17-6-2-3-7-18(17)20/h1-13H,14H2/q+1.
What are the key properties of 1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone?
1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone has a molecular weight of 377.26 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromophenanthren-3-yl)-2-pyridin-1-ium-1-ylethanone is sourced from PubChem (CID 88563693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).