4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol

C9H13N3O4 — CID 171881245

IUPAC4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C9H13N3O4/c10-4-3-7(13)9(14)6-1-2-8(11-5-6)12(15)16/h1-2,5,7,9,13-14H,3-4,10H2
InChIKeyXPZFSKOCWBYJMK-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.27
Rot. Bonds5

About 4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol

4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol (PubChem CID 171881245) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol
PubChem CID171881245
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C9H13N3O4/c10-4-3-7(13)9(14)6-1-2-8(11-5-6)12(15)16/h1-2,5,7,9,13-14H,3-4,10H2
InChIKeyXPZFSKOCWBYJMK-UHFFFAOYSA-N
XLogP-0.27
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.27
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

3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide
CID 171899162
4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171879453
4-amino-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171880722
(2R)-2-amino-2-(6-nitro-3-pyridinyl)ethanol
CID 130703554
4-amino-1-(6-hydrazinyl-3-pyridinyl)butane-1,2-diol
CID 171881066
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
(3R)-3-amino-3-(6-nitro-3-pyridinyl)propanoic acid
CID 165347731
4-amino-1-(1H-pyrrolo[3,2-b]pyridin-6-yl)butane-1,2-diol
CID 171881415
4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171881905
5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid
CID 171881681
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308
4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
CID 171881639

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol (CID 171881245) is 4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol is NCCC(O)C(O)c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of 4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol?
The InChIKey is XPZFSKOCWBYJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c10-4-3-7(13)9(14)6-1-2-8(11-5-6)12(15)16/h1-2,5,7,9,13-14H,3-4,10H2.
What are the key properties of 4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol?
4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol has a molecular weight of 227.22 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171881245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).