2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride

C17H16Cl2N4O3 — CID 19937489

IUPAC2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cn(-c2cccc(Cl)c2)c(=O)c2ccccc12.O
InChIInChI=1S/C17H13ClN4O2.ClH.H2O/c18-10-4-3-5-11(8-10)22-9-14(15(23)21-17(19)20)12-6-1-2-7-13(12)16(22)24;;/h1-9H,(H4,19,20,21,23);1H;1H2
InChIKeyHDYUNSRCARUGNQ-UHFFFAOYSA-N
MW395.25 g/mol
LogP1.65
Rot. Bonds2

About 2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride

2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride (PubChem CID 19937489) has the molecular formula C17H16Cl2N4O3 and a molecular weight of 395.25 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride
PubChem CID19937489
Molecular FormulaC17H16Cl2N4O3
Molecular Weight395.25 g/mol
Exact Mass394.06
IUPAC Name2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cn(-c2cccc(Cl)c2)c(=O)c2ccccc12.O
InChIInChI=1S/C17H13ClN4O2.ClH.H2O/c18-10-4-3-5-11(8-10)22-9-14(15(23)21-17(19)20)12-6-1-2-7-13(12)16(22)24;;/h1-9H,(H4,19,20,21,23);1H;1H2
InChIKeyHDYUNSRCARUGNQ-UHFFFAOYSA-N
XLogP1.65
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 51.65
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'}

Analyze 2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride?
The IUPAC name of 2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride (CID 19937489) is 2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride.
What is the SMILES notation for 2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride?
The canonical SMILES for 2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride is Cl.NC(N)=NC(=O)c1cn(-c2cccc(Cl)c2)c(=O)c2ccccc12.O.
What is the InChIKey of 2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride?
The InChIKey is HDYUNSRCARUGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2.ClH.H2O/c18-10-4-3-5-11(8-10)22-9-14(15(23)21-17(19)20)12-6-1-2-7-13(12)16(22)24;;/h1-9H,(H4,19,20,21,23);1H;1H2.
What are the key properties of 2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride?
2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride has a molecular weight of 395.25 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride is sourced from PubChem (CID 19937489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).