2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride

C15H16ClN3O3 — CID 173329417

IUPAC2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride
SMILESCl.NN=Cc1ccc(C(N)(CC=O)C(=O)O)c2ccccc12
InChIInChI=1S/C15H15N3O3.ClH/c16-15(7-8-19,14(20)21)13-6-5-10(9-18-17)11-3-1-2-4-12(11)13;/h1-6,8-9H,7,16-17H2,(H,20,21);1H
InChIKeyVVBITTIGPYRBNH-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.38
Rot. Bonds5

About 2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride

2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride (PubChem CID 173329417) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride
PubChem CID173329417
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride
SMILESCl.NN=Cc1ccc(C(N)(CC=O)C(=O)O)c2ccccc12
InChIInChI=1S/C15H15N3O3.ClH/c16-15(7-8-19,14(20)21)13-6-5-10(9-18-17)11-3-1-2-4-12(11)13;/h1-6,8-9H,7,16-17H2,(H,20,21);1H
InChIKeyVVBITTIGPYRBNH-UHFFFAOYSA-N
XLogP1.38
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride?
The IUPAC name of 2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride (CID 173329417) is 2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for 2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride is Cl.NN=Cc1ccc(C(N)(CC=O)C(=O)O)c2ccccc12.
What is the InChIKey of 2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride?
The InChIKey is VVBITTIGPYRBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3.ClH/c16-15(7-8-19,14(20)21)13-6-5-10(9-18-17)11-3-1-2-4-12(11)13;/h1-6,8-9H,7,16-17H2,(H,20,21);1H.
What are the key properties of 2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride?
2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride has a molecular weight of 321.76 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methanehydrazonoylnaphthalen-1-yl)-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 173329417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).