methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate

C10H13N3O6 — CID 171896095

IUPACmethyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc([N+](=O)[O-])cnc1N
InChIInChI=1S/C10H13N3O6/c1-19-8(15)3-7(14)9(16)6-2-5(13(17)18)4-12-10(6)11/h2,4,7,9,14,16H,3H2,1H3,(H2,11,12)
InChIKeyIJQYSMFWIFBZDU-UHFFFAOYSA-N
MW271.23 g/mol
LogP-0.47
Rot. Bonds5

About methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate

methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate (PubChem CID 171896095) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
PubChem CID171896095
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Namemethyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc([N+](=O)[O-])cnc1N
InChIInChI=1S/C10H13N3O6/c1-19-8(15)3-7(14)9(16)6-2-5(13(17)18)4-12-10(6)11/h2,4,7,9,14,16H,3H2,1H3,(H2,11,12)
InChIKeyIJQYSMFWIFBZDU-UHFFFAOYSA-N
XLogP-0.47
TPSA148.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
6-amino-5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyridine-3-carboxylic acid
CID 171895967
methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896493
(2-amino-5-nitro-3-pyridinyl)-(ethylamino)methanol
CID 144975049
methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
CID 171895585
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate
CID 171895389
methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate
CID 171895403
methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate
CID 171895577
3-[(1S)-1-aminoethyl]-5-nitropyridin-2-amine
CID 131043079
4-(2-amino-5-methoxycarbonyl-3-pyridinyl)-3,4-dihydroxybutanoic acid
CID 171878308
ethyl 4-(2-amino-5-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897021

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate (CID 171896095) is methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc([N+](=O)[O-])cnc1N.
What is the InChIKey of methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate?
The InChIKey is IJQYSMFWIFBZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6/c1-19-8(15)3-7(14)9(16)6-2-5(13(17)18)4-12-10(6)11/h2,4,7,9,14,16H,3H2,1H3,(H2,11,12).
What are the key properties of methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate?
methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate has a molecular weight of 271.23 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).