(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate

C9H10N2O4 — CID 6992717

IUPAC(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate
SMILES[NH3+][C@@H](Cc1ccccc1[N+](=O)[O-])C(=O)[O-]
InChIInChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1
InChIKeySDZGVFSSLGTJAJ-ZETCQYMHSA-N
MW210.19 g/mol
LogP-1.50
Rot. Bonds4

About (2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate

(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate (PubChem CID 6992717) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate
PubChem CID6992717
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate
SMILES[NH3+][C@@H](Cc1ccccc1[N+](=O)[O-])C(=O)[O-]
InChIInChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1
InChIKeySDZGVFSSLGTJAJ-ZETCQYMHSA-N
XLogP-1.50
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
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'}

Analyze (2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(2-nitrophenyl)propanamide
CID 64990482
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
[3-(2-nitrophenyl)-2-oxopropyl]azanium
CID 143919677
(2-nitrophenyl)methanol
CID 11923
2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid
CID 87131182
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
1,2-bis(2-nitrophenyl)ethanamine
CID 145318541
methanol;(2-nitrophenyl)methanol
CID 70046885
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate (CID 6992717) is (2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate is [NH3+][C@@H](Cc1ccccc1[N+](=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate?
The InChIKey is SDZGVFSSLGTJAJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate?
(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate has a molecular weight of 210.19 g/mol, XLogP of -1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 6992717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).