3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

C12H10ClN3O3 — CID 175863207

IUPAC3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
SMILESCc1ncc(CO)c(C=O)c1Oc1ccc(Cl)nn1
InChIInChI=1S/C12H10ClN3O3/c1-7-12(9(6-18)8(5-17)4-14-7)19-11-3-2-10(13)15-16-11/h2-4,6,17H,5H2,1H3
InChIKeyVXHCNBRXVOSAKW-UHFFFAOYSA-N
MW279.68 g/mol
LogP1.93
Rot. Bonds4

About 3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde (PubChem CID 175863207) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
PubChem CID175863207
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
SMILESCc1ncc(CO)c(C=O)c1Oc1ccc(Cl)nn1
InChIInChI=1S/C12H10ClN3O3/c1-7-12(9(6-18)8(5-17)4-14-7)19-11-3-2-10(13)15-16-11/h2-4,6,17H,5H2,1H3
InChIKeyVXHCNBRXVOSAKW-UHFFFAOYSA-N
XLogP1.93
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid
CID 89326647
6-chloro-2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridine-3-carboxylic acid
CID 89326648
5-(hydroxymethyl)-3-methoxy-2-methylpyridine-4-carbaldehyde
CID 23422601
[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate
CID 11769724
2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid
CID 89326658
5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde
CID 87258244
3-chloro-6-(2,3,6-trimethylphenoxy)pyridazine
CID 6400993
3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 159157322
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 172708958
[5-ethoxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methanol
CID 15613384
3-chloro-6-(4-methyl-2-nitro-6-prop-2-enylphenoxy)pyridazine
CID 71398329
3-(6-chloropyridazin-3-yl)oxy-4-methylbenzoic acid
CID 61396298

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The IUPAC name of 3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde (CID 175863207) is 3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde.
What is the SMILES notation for 3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The canonical SMILES for 3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde is Cc1ncc(CO)c(C=O)c1Oc1ccc(Cl)nn1.
What is the InChIKey of 3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The InChIKey is VXHCNBRXVOSAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-7-12(9(6-18)8(5-17)4-14-7)19-11-3-2-10(13)15-16-11/h2-4,6,17H,5H2,1H3.
What are the key properties of 3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde has a molecular weight of 279.68 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyridazin-3-yl)oxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde is sourced from PubChem (CID 175863207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).