2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C19H11Br2N5O — CID 135438305

IUPAC2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C=Nc2ncc(Br)cc2Br)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C19H11Br2N5O/c1-10-12(7-22)18-25-15-4-2-3-5-16(15)26(18)19(27)13(10)9-24-17-14(21)6-11(20)8-23-17/h2-6,8-9,25H,1H3
InChIKeyTYEFEACFCXDLRE-UHFFFAOYSA-N
MW485.14 g/mol
LogP4.63
Rot. Bonds2

About 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 135438305) has the molecular formula C19H11Br2N5O and a molecular weight of 485.14 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID135438305
Molecular FormulaC19H11Br2N5O
Molecular Weight485.14 g/mol
Exact Mass482.93
IUPAC Name2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C=Nc2ncc(Br)cc2Br)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C19H11Br2N5O/c1-10-12(7-22)18-25-15-4-2-3-5-16(15)26(18)19(27)13(10)9-24-17-14(21)6-11(20)8-23-17/h2-6,8-9,25H,1H3
InChIKeyTYEFEACFCXDLRE-UHFFFAOYSA-N
XLogP4.63
TPSA86.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.14
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 135438305) is 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(C=Nc2ncc(Br)cc2Br)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is TYEFEACFCXDLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Br2N5O/c1-10-12(7-22)18-25-15-4-2-3-5-16(15)26(18)19(27)13(10)9-24-17-14(21)6-11(20)8-23-17/h2-6,8-9,25H,1H3.
What are the key properties of 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 485.14 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 135438305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).