3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one

C6H6N2O5 — CID 118586009

IUPAC3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])cc1C(O)O
InChIInChI=1S/C6H6N2O5/c9-5-4(6(10)11)1-3(2-7-5)8(12)13/h1-2,6,10-11H,(H,7,9)
InChIKeyDOUZVALLVQLLFZ-UHFFFAOYSA-N
MW186.12 g/mol
LogP-0.73
Rot. Bonds2

About 3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one

3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one (PubChem CID 118586009) has the molecular formula C6H6N2O5 and a molecular weight of 186.12 g/mol. Its IUPAC name is 3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one
PubChem CID118586009
Molecular FormulaC6H6N2O5
Molecular Weight186.12 g/mol
Exact Mass186.03
IUPAC Name3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])cc1C(O)O
InChIInChI=1S/C6H6N2O5/c9-5-4(6(10)11)1-3(2-7-5)8(12)13/h1-2,6,10-11H,(H,7,9)
InChIKeyDOUZVALLVQLLFZ-UHFFFAOYSA-N
XLogP-0.73
TPSA116.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one
CID 171860383
3-[(1R)-1-(methylamino)ethyl]-5-nitro-1H-pyridin-2-one
CID 131140729
3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
CID 171858342
3-[(1S)-1-aminopropyl]-5-nitro-1H-pyridin-2-one
CID 130644884
3-iodo-5-nitro-1H-pyridin-2-one
CID 11780423
2-(5-nitro-2-oxo-1H-pyridin-3-yl)acetic acid
CID 83814946
5-nitro-2-oxo-1H-pyridine-3-carbohydrazide
CID 43244604
3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one
CID 170499502
5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one
CID 169486924
2-chloro-4-nitro-1H-pyrrole
CID 21459528
N-(2-amino-2-oxoethyl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 60715827
3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one
CID 170496115

Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one?
The IUPAC name of 3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one (CID 118586009) is 3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one.
What is the SMILES notation for 3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one?
The canonical SMILES for 3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one is O=c1[nH]cc([N+](=O)[O-])cc1C(O)O.
What is the InChIKey of 3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one?
The InChIKey is DOUZVALLVQLLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O5/c9-5-4(6(10)11)1-3(2-7-5)8(12)13/h1-2,6,10-11H,(H,7,9).
What are the key properties of 3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one?
3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one has a molecular weight of 186.12 g/mol, XLogP of -0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one is sourced from PubChem (CID 118586009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).