N-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide

C17H12Cl2N4O — CID 67961490

IUPACN-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2ccnc(-c3cccc(Cl)c3Cl)c2c1
InChIInChI=1S/C17H12Cl2N4O/c18-13-3-1-2-11(14(13)19)15-12-8-10(16(24)23-17(20)21)5-4-9(12)6-7-22-15/h1-8H,(H4,20,21,23,24)
InChIKeyAKFPAHHBLDANOP-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.62
Rot. Bonds2

About N-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide

N-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide (PubChem CID 67961490) has the molecular formula C17H12Cl2N4O and a molecular weight of 359.22 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide
PubChem CID67961490
Molecular FormulaC17H12Cl2N4O
Molecular Weight359.22 g/mol
Exact Mass358.04
IUPAC NameN-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2ccnc(-c3cccc(Cl)c3Cl)c2c1
InChIInChI=1S/C17H12Cl2N4O/c18-13-3-1-2-11(14(13)19)15-12-8-10(16(24)23-17(20)21)5-4-9(12)6-7-22-15/h1-8H,(H4,20,21,23,24)
InChIKeyAKFPAHHBLDANOP-UHFFFAOYSA-N
XLogP3.62
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide (CID 67961490) is N-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide is NC(N)=NC(=O)c1ccc2ccnc(-c3cccc(Cl)c3Cl)c2c1.
What is the InChIKey of N-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide?
The InChIKey is AKFPAHHBLDANOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O/c18-13-3-1-2-11(14(13)19)15-12-8-10(16(24)23-17(20)21)5-4-9(12)6-7-22-15/h1-8H,(H4,20,21,23,24).
What are the key properties of N-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide?
N-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide has a molecular weight of 359.22 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-(2,3-dichlorophenyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 67961490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).