2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile

C9H10N4O4 — CID 4668964

IUPAC2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1NCC(O)CO
InChIInChI=1S/C9H10N4O4/c10-2-6-1-7(13(16)17)3-11-9(6)12-4-8(15)5-14/h1,3,8,14-15H,4-5H2,(H,11,12)
InChIKeyBGKVIAKFOYSKOZ-UHFFFAOYSA-N
MW238.20 g/mol
LogP-0.37
Rot. Bonds5

About 2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile

2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile (PubChem CID 4668964) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile
PubChem CID4668964
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1NCC(O)CO
InChIInChI=1S/C9H10N4O4/c10-2-6-1-7(13(16)17)3-11-9(6)12-4-8(15)5-14/h1,3,8,14-15H,4-5H2,(H,11,12)
InChIKeyBGKVIAKFOYSKOZ-UHFFFAOYSA-N
XLogP-0.37
TPSA132.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-0.37
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-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile (CID 4668964) is 2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1NCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile?
The InChIKey is BGKVIAKFOYSKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c10-2-6-1-7(13(16)17)3-11-9(6)12-4-8(15)5-14/h1,3,8,14-15H,4-5H2,(H,11,12).
What are the key properties of 2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile?
2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile has a molecular weight of 238.20 g/mol, XLogP of -0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylamino)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 4668964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).