methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate

C9H11N3O5 — CID 62005492

IUPACmethyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate
SMILESCOC(=O)C(CO)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O5/c1-17-9(14)7(5-13)11-6-2-3-10-4-8(6)12(15)16/h2-4,7,13H,5H2,1H3,(H,10,11)
InChIKeyAONKSGIWKUBYKC-UHFFFAOYSA-N
MW241.20 g/mol
LogP-0.06
Rot. Bonds5

About methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate

methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate (PubChem CID 62005492) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate
PubChem CID62005492
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Namemethyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate
SMILESCOC(=O)C(CO)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O5/c1-17-9(14)7(5-13)11-6-2-3-10-4-8(6)12(15)16/h2-4,7,13H,5H2,1H3,(H,10,11)
InChIKeyAONKSGIWKUBYKC-UHFFFAOYSA-N
XLogP-0.06
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-4-pyridinyl)amino]butan-1-ol
CID 43500161
methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
CID 62004731
methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate
CID 103519781
2-[(3-nitro-4-pyridinyl)amino]-3-phenylpropan-1-ol
CID 63261023
4-methyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 103703895
4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 114177080
N,N-dimethyl-2-[(3-nitro-4-pyridinyl)amino]propanamide
CID 54950233
methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate
CID 113334612
N-(3-ethylpentan-2-yl)-3-nitropyridin-4-amine
CID 63838871
3-nitro-N-pentan-2-ylpyridin-4-amine
CID 43114081
methyl 3-hydroxy-2-(4-nitroanilino)propanoate
CID 62004923

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate (CID 62005492) is methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate is COC(=O)C(CO)Nc1ccncc1[N+](=O)[O-].
What is the InChIKey of methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate?
The InChIKey is AONKSGIWKUBYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c1-17-9(14)7(5-13)11-6-2-3-10-4-8(6)12(15)16/h2-4,7,13H,5H2,1H3,(H,10,11).
What are the key properties of methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate?
methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate has a molecular weight of 241.20 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate is sourced from PubChem (CID 62005492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).