4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid

C17H14N4O2 — CID 23174697

IUPAC4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid
SMILESNC(N)=Nc1ccc(C(=O)O)cc1-c1nccc2ccccc12
InChIInChI=1S/C17H14N4O2/c18-17(19)21-14-6-5-11(16(22)23)9-13(14)15-12-4-2-1-3-10(12)7-8-20-15/h1-9H,(H,22,23)(H4,18,19,21)
InChIKeyHFHJHGPWFRIUQY-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.50
Rot. Bonds3

About 4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid

4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid (PubChem CID 23174697) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid
PubChem CID23174697
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid
SMILESNC(N)=Nc1ccc(C(=O)O)cc1-c1nccc2ccccc12
InChIInChI=1S/C17H14N4O2/c18-17(19)21-14-6-5-11(16(22)23)9-13(14)15-12-4-2-1-3-10(12)7-8-20-15/h1-9H,(H,22,23)(H4,18,19,21)
InChIKeyHFHJHGPWFRIUQY-UHFFFAOYSA-N
XLogP2.50
TPSA114.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.50
H-Bond Donors ≤ 53
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 4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid?
The IUPAC name of 4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid (CID 23174697) is 4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid.
What is the SMILES notation for 4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid?
The canonical SMILES for 4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid is NC(N)=Nc1ccc(C(=O)O)cc1-c1nccc2ccccc12.
What is the InChIKey of 4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid?
The InChIKey is HFHJHGPWFRIUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c18-17(19)21-14-6-5-11(16(22)23)9-13(14)15-12-4-2-1-3-10(12)7-8-20-15/h1-9H,(H,22,23)(H4,18,19,21).
What are the key properties of 4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid?
4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid has a molecular weight of 306.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid is sourced from PubChem (CID 23174697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).