2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide

C18H15ClN4O2 — CID 19937546

IUPAC2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide
SMILESNC(N)=NC(=O)c1cn(Cc2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C18H15ClN4O2/c19-12-7-5-11(6-8-12)9-23-10-15(16(24)22-18(20)21)13-3-1-2-4-14(13)17(23)25/h1-8,10H,9H2,(H4,20,21,22,24)
InChIKeyJWVIYVSSPYFZHX-UHFFFAOYSA-N
MW354.80 g/mol
LogP2.12
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide

2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide (PubChem CID 19937546) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide
PubChem CID19937546
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide
SMILESNC(N)=NC(=O)c1cn(Cc2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C18H15ClN4O2/c19-12-7-5-11(6-8-12)9-23-10-15(16(24)22-18(20)21)13-3-1-2-4-14(13)17(23)25/h1-8,10H,9H2,(H4,20,21,22,24)
InChIKeyJWVIYVSSPYFZHX-UHFFFAOYSA-N
XLogP2.12
TPSA103.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide (CID 19937546) is 2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide is NC(N)=NC(=O)c1cn(Cc2ccc(Cl)cc2)c(=O)c2ccccc12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is JWVIYVSSPYFZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c19-12-7-5-11(6-8-12)9-23-10-15(16(24)22-18(20)21)13-3-1-2-4-14(13)17(23)25/h1-8,10H,9H2,(H4,20,21,22,24).
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide?
2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 354.80 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 19937546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).