1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one

C18H13BrClN3O — CID 21183757

IUPAC1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one
SMILESCn1c2ccc(Cl)cc2c2c(CBr)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C18H13BrClN3O/c1-22-15-8-7-11(20)9-13(15)16-14(10-19)21-23(18(24)17(16)22)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyFYIYGLQUOXPNJH-UHFFFAOYSA-N
MW402.68 g/mol
LogP4.43
Rot. Bonds2

About 1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one

1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one (PubChem CID 21183757) has the molecular formula C18H13BrClN3O and a molecular weight of 402.68 g/mol. Its IUPAC name is 1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one
PubChem CID21183757
Molecular FormulaC18H13BrClN3O
Molecular Weight402.68 g/mol
Exact Mass400.99
IUPAC Name1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one
SMILESCn1c2ccc(Cl)cc2c2c(CBr)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C18H13BrClN3O/c1-22-15-8-7-11(20)9-13(15)16-14(10-19)21-23(18(24)17(16)22)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyFYIYGLQUOXPNJH-UHFFFAOYSA-N
XLogP4.43
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one (CID 21183757) is 1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one is Cn1c2ccc(Cl)cc2c2c(CBr)nn(-c3ccccc3)c(=O)c21.
What is the InChIKey of 1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one?
The InChIKey is FYIYGLQUOXPNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN3O/c1-22-15-8-7-11(20)9-13(15)16-14(10-19)21-23(18(24)17(16)22)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one?
1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one has a molecular weight of 402.68 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 21183757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).