(2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid

C12H11N3O2 — CID 13266426

IUPAC(2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid
SMILESC/C(=N\Nc1cccc2cnccc12)C(=O)O
InChIInChI=1S/C12H11N3O2/c1-8(12(16)17)14-15-11-4-2-3-9-7-13-6-5-10(9)11/h2-7,15H,1H3,(H,16,17)/b14-8+
InChIKeyBCOPCNJZMOKLAK-RIYZIHGNSA-N
MW229.24 g/mol
LogP2.11
Rot. Bonds3

About (2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid

(2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid (PubChem CID 13266426) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is (2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid.

Molecular Properties

Compound Name(2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid
PubChem CID13266426
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name(2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid
SMILESC/C(=N\Nc1cccc2cnccc12)C(=O)O
InChIInChI=1S/C12H11N3O2/c1-8(12(16)17)14-15-11-4-2-3-9-7-13-6-5-10(9)11/h2-7,15H,1H3,(H,16,17)/b14-8+
InChIKeyBCOPCNJZMOKLAK-RIYZIHGNSA-N
XLogP2.11
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(isoquinolin-5-ylamino)propanoic acid
CID 66172493
N-methylisoquinolin-5-amine;hydrochloride
CID 135905265
4-(isoquinolin-5-ylamino)benzoic acid
CID 62232370
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
5-(sulfinoamino)isoquinoline
CID 67429142
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
(1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide
CID 172931817
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115
N-isoquinolin-5-yl-3-sulfanylpropanamide
CID 107023450
2-amino-N-isoquinolin-5-ylcyclopropane-1-carboxamide
CID 114995606
6-(isoquinolin-5-ylamino)pyrazine-2-carboxylic acid
CID 66458597

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid?
The IUPAC name of (2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid (CID 13266426) is (2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid.
What is the SMILES notation for (2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid?
The canonical SMILES for (2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid is C/C(=N\Nc1cccc2cnccc12)C(=O)O.
What is the InChIKey of (2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid?
The InChIKey is BCOPCNJZMOKLAK-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-8(12(16)17)14-15-11-4-2-3-9-7-13-6-5-10(9)11/h2-7,15H,1H3,(H,16,17)/b14-8+.
What are the key properties of (2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid?
(2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid has a molecular weight of 229.24 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid is sourced from PubChem (CID 13266426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).