3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid

C8H9N3O5 — CID 82025045

IUPAC3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
SMILESO=C(O)C(CO)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O5/c12-4-5(8(13)14)10-7-6(11(15)16)2-1-3-9-7/h1-3,5,12H,4H2,(H,9,10)(H,13,14)
InChIKeyVRWDGBXAICEPNS-UHFFFAOYSA-N
MW227.18 g/mol
LogP-0.15
Rot. Bonds5

About 3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid

3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid (PubChem CID 82025045) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is 3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
PubChem CID82025045
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
SMILESO=C(O)C(CO)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O5/c12-4-5(8(13)14)10-7-6(11(15)16)2-1-3-9-7/h1-3,5,12H,4H2,(H,9,10)(H,13,14)
InChIKeyVRWDGBXAICEPNS-UHFFFAOYSA-N
XLogP-0.15
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 22954656
3-[(3-nitro-2-pyridinyl)amino]butanamide
CID 115647564
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate
CID 71565361
2-[(3-nitro-2-pyridinyl)amino]oxyacetic acid
CID 115572218
(2R)-N,3,3-trimethyl-2-[(3-nitro-2-pyridinyl)amino]butanamide
CID 28908227
(3-nitro-2-pyridinyl)hydrazine
CID 3578935
N-methyl-3-nitropyridin-2-amine
CID 556349
1-(3-nitro-2-pyridinyl)-3-phenylurea
CID 134095340
3-[(3-nitro-2-pyridinyl)amino]propan-1-ol;hydrochloride
CID 71299310

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid (CID 82025045) is 3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid is O=C(O)C(CO)Nc1ncccc1[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid?
The InChIKey is VRWDGBXAICEPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5/c12-4-5(8(13)14)10-7-6(11(15)16)2-1-3-9-7/h1-3,5,12H,4H2,(H,9,10)(H,13,14).
What are the key properties of 3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid?
3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid has a molecular weight of 227.18 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 82025045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).