2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde

C19H14Cl2N4O2 — CID 10862285

IUPAC2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde
SMILESCc1c(C=O)[nH]c(=O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIInChI=1S/C19H14Cl2N4O2/c1-9-10-6-7-13-17(15(10)18(27)22-14(9)8-26)25(2)19(23-13)24-16-11(20)4-3-5-12(16)21/h3-8H,1-2H3,(H,22,27)(H,23,24)
InChIKeyMBJWENBMRUTUBN-UHFFFAOYSA-N
MW401.25 g/mol
LogP4.59
Rot. Bonds3

About 2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde

2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde (PubChem CID 10862285) has the molecular formula C19H14Cl2N4O2 and a molecular weight of 401.25 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde
PubChem CID10862285
Molecular FormulaC19H14Cl2N4O2
Molecular Weight401.25 g/mol
Exact Mass400.05
IUPAC Name2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde
SMILESCc1c(C=O)[nH]c(=O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIInChI=1S/C19H14Cl2N4O2/c1-9-10-6-7-13-17(15(10)18(27)22-14(9)8-26)25(2)19(23-13)24-16-11(20)4-3-5-12(16)21/h3-8H,1-2H3,(H,22,27)(H,23,24)
InChIKeyMBJWENBMRUTUBN-UHFFFAOYSA-N
XLogP4.59
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde?
The IUPAC name of 2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde (CID 10862285) is 2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde.
What is the SMILES notation for 2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde?
The canonical SMILES for 2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde is Cc1c(C=O)[nH]c(=O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12.
What is the InChIKey of 2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde?
The InChIKey is MBJWENBMRUTUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O2/c1-9-10-6-7-13-17(15(10)18(27)22-14(9)8-26)25(2)19(23-13)24-16-11(20)4-3-5-12(16)21/h3-8H,1-2H3,(H,22,27)(H,23,24).
What are the key properties of 2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde?
2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde has a molecular weight of 401.25 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloroanilino)-1,6-dimethyl-9-oxo-8H-imidazo[4,5-h]isoquinoline-7-carbaldehyde is sourced from PubChem (CID 10862285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).