7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol

C10H8Br2NO+ — CID 12955661

IUPAC7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol
SMILESOC1=C(Br)C=C(Br)C[n+]2ccccc21
InChIInChI=1S/C10H7Br2NO/c11-7-5-8(12)10(14)9-3-1-2-4-13(9)6-7/h1-5H,6H2/p+1
InChIKeyLBNSWQDVPMHVAC-UHFFFAOYSA-O
MW317.99 g/mol
LogP2.89
Rot. Bonds

About 7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol

7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol (PubChem CID 12955661) has the molecular formula C10H8Br2NO+ and a molecular weight of 317.99 g/mol. Its IUPAC name is 7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol.

Molecular Properties

Compound Name7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol
PubChem CID12955661
Molecular FormulaC10H8Br2NO+
Molecular Weight317.99 g/mol
Exact Mass315.90
IUPAC Name7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol
SMILESOC1=C(Br)C=C(Br)C[n+]2ccccc21
InChIInChI=1S/C10H7Br2NO/c11-7-5-8(12)10(14)9-3-1-2-4-13(9)6-7/h1-5H,6H2/p+1
InChIKeyLBNSWQDVPMHVAC-UHFFFAOYSA-O
XLogP2.89
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.99
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol?
The IUPAC name of 7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol (CID 12955661) is 7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol.
What is the SMILES notation for 7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol?
The canonical SMILES for 7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol is OC1=C(Br)C=C(Br)C[n+]2ccccc21.
What is the InChIKey of 7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol?
The InChIKey is LBNSWQDVPMHVAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H7Br2NO/c11-7-5-8(12)10(14)9-3-1-2-4-13(9)6-7/h1-5H,6H2/p+1.
What are the key properties of 7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol?
7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol has a molecular weight of 317.99 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dibromo-6H-pyrido[1,2-a]azepin-5-ium-10-ol is sourced from PubChem (CID 12955661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).