4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol

C10H15N3O5 — CID 171881905

IUPAC4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol
SMILESCOc1ncc([N+](=O)[O-])cc1C(O)C(O)CCN
InChIInChI=1S/C10H15N3O5/c1-18-10-7(9(15)8(14)2-3-11)4-6(5-12-10)13(16)17/h4-5,8-9,14-15H,2-3,11H2,1H3
InChIKeyPPHVPEUPHPWTOJ-UHFFFAOYSA-N
MW257.25 g/mol
LogP-0.26
Rot. Bonds6

About 4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol

4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol (PubChem CID 171881905) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol
PubChem CID171881905
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol
SMILESCOc1ncc([N+](=O)[O-])cc1C(O)C(O)CCN
InChIInChI=1S/C10H15N3O5/c1-18-10-7(9(15)8(14)2-3-11)4-6(5-12-10)13(16)17/h4-5,8-9,14-15H,2-3,11H2,1H3
InChIKeyPPHVPEUPHPWTOJ-UHFFFAOYSA-N
XLogP-0.26
TPSA131.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
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

N-[2,3-dihydroxy-3-(2-methoxy-5-nitro-3-pyridinyl)propyl]acetamide
CID 170830706
4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
CID 171881976
benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate
CID 171889073
2-methoxy-5-nitro-3-propan-2-ylpyridine
CID 175836556
4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
CID 171881639
1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol
CID 171872681
4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
CID 171881755
methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896095
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892914
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171881245

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol (CID 171881905) is 4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol is COc1ncc([N+](=O)[O-])cc1C(O)C(O)CCN.
What is the InChIKey of 4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol?
The InChIKey is PPHVPEUPHPWTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5/c1-18-10-7(9(15)8(14)2-3-11)4-6(5-12-10)13(16)17/h4-5,8-9,14-15H,2-3,11H2,1H3.
What are the key properties of 4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol?
4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol has a molecular weight of 257.25 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171881905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).