2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride

C11H14ClN3O3 — CID 142639908

IUPAC2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride
SMILESCl.NN=Cc1ccc(C(N)(CC=O)C(=O)O)cc1
InChIInChI=1S/C11H13N3O3.ClH/c12-11(5-6-15,10(16)17)9-3-1-8(2-4-9)7-14-13;/h1-4,6-7H,5,12-13H2,(H,16,17);1H
InChIKeyNWRGNLZZCNUPKG-UHFFFAOYSA-N
MW271.70 g/mol
LogP0.23
Rot. Bonds5

About 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride

2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride (PubChem CID 142639908) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride
PubChem CID142639908
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride
SMILESCl.NN=Cc1ccc(C(N)(CC=O)C(=O)O)cc1
InChIInChI=1S/C11H13N3O3.ClH/c12-11(5-6-15,10(16)17)9-3-1-8(2-4-9)7-14-13;/h1-4,6-7H,5,12-13H2,(H,16,17);1H
InChIKeyNWRGNLZZCNUPKG-UHFFFAOYSA-N
XLogP0.23
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.23
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-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride?
The IUPAC name of 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride (CID 142639908) is 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride is Cl.NN=Cc1ccc(C(N)(CC=O)C(=O)O)cc1.
What is the InChIKey of 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride?
The InChIKey is NWRGNLZZCNUPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3.ClH/c12-11(5-6-15,10(16)17)9-3-1-8(2-4-9)7-14-13;/h1-4,6-7H,5,12-13H2,(H,16,17);1H.
What are the key properties of 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride?
2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride has a molecular weight of 271.70 g/mol, XLogP of 0.23, 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-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 142639908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).