6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione

C11H11N4O3+ — CID 135783872

IUPAC6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C[n+]2ccc(/C=N\O)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C11H10N4O3/c16-10-5-9(13-11(17)14-10)7-15-3-1-8(2-4-15)6-12-18/h1-6H,7H2,(H2,13,14,16,17)/p+1
InChIKeyHGPBZVJWRFMRPK-UHFFFAOYSA-O
MW247.23 g/mol
LogP-0.79
Rot. Bonds3

About 6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 135783872) has the molecular formula C11H11N4O3+ and a molecular weight of 247.23 g/mol. Its IUPAC name is 6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID135783872
Molecular FormulaC11H11N4O3+
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Name6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C[n+]2ccc(/C=N\O)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C11H10N4O3/c16-10-5-9(13-11(17)14-10)7-15-3-1-8(2-4-15)6-12-18/h1-6H,7H2,(H2,13,14,16,17)/p+1
InChIKeyHGPBZVJWRFMRPK-UHFFFAOYSA-O
XLogP-0.79
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione (CID 135783872) is 6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione is O=c1cc(C[n+]2ccc(/C=N\O)cc2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is HGPBZVJWRFMRPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10N4O3/c16-10-5-9(13-11(17)14-10)7-15-3-1-8(2-4-15)6-12-18/h1-6H,7H2,(H2,13,14,16,17)/p+1.
What are the key properties of 6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 247.23 g/mol, XLogP of -0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 135783872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).