3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride

C9H11ClN2O4 — CID 2868206

IUPAC3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4.ClH/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H
InChIKeyWUQDTQHLEDSFPV-UHFFFAOYSA-N
MW246.65 g/mol
LogP1.49
Rot. Bonds4

About 3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride

3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride (PubChem CID 2868206) has the molecular formula C9H11ClN2O4 and a molecular weight of 246.65 g/mol. Its IUPAC name is 3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride
PubChem CID2868206
Molecular FormulaC9H11ClN2O4
Molecular Weight246.65 g/mol
Exact Mass246.04
IUPAC Name3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4.ClH/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H
InChIKeyWUQDTQHLEDSFPV-UHFFFAOYSA-N
XLogP1.49
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride?
The IUPAC name of 3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride (CID 2868206) is 3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride?
The canonical SMILES for 3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride is Cl.NC(CC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride?
The InChIKey is WUQDTQHLEDSFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4.ClH/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H.
What are the key properties of 3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride?
3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride has a molecular weight of 246.65 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-nitrophenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 2868206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).