2-amino-4-(isoquinolin-8-ylamino)benzoic acid

C16H13N3O2 — CID 104500796

IUPAC2-amino-4-(isoquinolin-8-ylamino)benzoic acid
SMILESNc1cc(Nc2cccc3ccncc23)ccc1C(=O)O
InChIInChI=1S/C16H13N3O2/c17-14-8-11(4-5-12(14)16(20)21)19-15-3-1-2-10-6-7-18-9-13(10)15/h1-9,19H,17H2,(H,20,21)
InChIKeyNAVIQPYRHCVTJU-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.26
Rot. Bonds3

About 2-amino-4-(isoquinolin-8-ylamino)benzoic acid

2-amino-4-(isoquinolin-8-ylamino)benzoic acid (PubChem CID 104500796) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-amino-4-(isoquinolin-8-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(isoquinolin-8-ylamino)benzoic acid
PubChem CID104500796
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-amino-4-(isoquinolin-8-ylamino)benzoic acid
SMILESNc1cc(Nc2cccc3ccncc23)ccc1C(=O)O
InChIInChI=1S/C16H13N3O2/c17-14-8-11(4-5-12(14)16(20)21)19-15-3-1-2-10-6-7-18-9-13(10)15/h1-9,19H,17H2,(H,20,21)
InChIKeyNAVIQPYRHCVTJU-UHFFFAOYSA-N
XLogP3.26
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-isoquinolin-8-ylbenzoic acid
CID 107989947
4-(isoquinolin-5-ylamino)benzoic acid
CID 62232370
isoquinolin-8-ylurea
CID 67363282
2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid
CID 11779892
2-amino-4-[2-(methoxymethyl)anilino]benzoic acid
CID 104500392
N-(5-bromo-3-pyridinyl)isoquinolin-8-amine
CID 104531874
3-amino-4-(isoquinolin-5-ylamino)benzoic acid
CID 60989394
1-[2-amino-4-(quinolin-8-ylamino)phenyl]ethanone
CID 104528278
2-amino-4-(2,6-dimethylanilino)benzoic acid
CID 104500168
2,6-dichloro-1-N-isoquinolin-8-ylbenzene-1,4-diamine
CID 106890617
2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid
CID 68958440
6-chloro-2-N-isoquinolin-8-ylpyridine-2,3-diamine
CID 115474338

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(isoquinolin-8-ylamino)benzoic acid?
The IUPAC name of 2-amino-4-(isoquinolin-8-ylamino)benzoic acid (CID 104500796) is 2-amino-4-(isoquinolin-8-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-4-(isoquinolin-8-ylamino)benzoic acid?
The canonical SMILES for 2-amino-4-(isoquinolin-8-ylamino)benzoic acid is Nc1cc(Nc2cccc3ccncc23)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(isoquinolin-8-ylamino)benzoic acid?
The InChIKey is NAVIQPYRHCVTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-14-8-11(4-5-12(14)16(20)21)19-15-3-1-2-10-6-7-18-9-13(10)15/h1-9,19H,17H2,(H,20,21).
What are the key properties of 2-amino-4-(isoquinolin-8-ylamino)benzoic acid?
2-amino-4-(isoquinolin-8-ylamino)benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(isoquinolin-8-ylamino)benzoic acid is sourced from PubChem (CID 104500796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).