2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol

C9H13N3O5 — CID 22141708

IUPAC2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol
SMILESCOc1ccc([N+](=O)[O-])c(NC(CO)CO)n1
InChIInChI=1S/C9H13N3O5/c1-17-8-3-2-7(12(15)16)9(11-8)10-6(4-13)5-14/h2-3,6,13-14H,4-5H2,1H3,(H,10,11)
InChIKeyBETAXRDTVFAQMF-UHFFFAOYSA-N
MW243.22 g/mol
LogP-0.24
Rot. Bonds6

About 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol

2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol (PubChem CID 22141708) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol
PubChem CID22141708
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol
SMILESCOc1ccc([N+](=O)[O-])c(NC(CO)CO)n1
InChIInChI=1S/C9H13N3O5/c1-17-8-3-2-7(12(15)16)9(11-8)10-6(4-13)5-14/h2-3,6,13-14H,4-5H2,1H3,(H,10,11)
InChIKeyBETAXRDTVFAQMF-UHFFFAOYSA-N
XLogP-0.24
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-0.24
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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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol?
The IUPAC name of 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol (CID 22141708) is 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol is COc1ccc([N+](=O)[O-])c(NC(CO)CO)n1.
What is the InChIKey of 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol?
The InChIKey is BETAXRDTVFAQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-17-8-3-2-7(12(15)16)9(11-8)10-6(4-13)5-14/h2-3,6,13-14H,4-5H2,1H3,(H,10,11).
What are the key properties of 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol?
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol has a molecular weight of 243.22 g/mol, XLogP of -0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propane-1,3-diol is sourced from PubChem (CID 22141708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).