6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile

C6H6ClN3O — CID 146553707

IUPAC6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile
SMILESCOC1=CC(C#N)=NNC1Cl
InChIInChI=1S/C6H6ClN3O/c1-11-5-2-4(3-8)9-10-6(5)7/h2,6,10H,1H3
InChIKeyHWQWEVQSOSBSIS-UHFFFAOYSA-N
MW171.59 g/mol
LogP0.56
Rot. Bonds1

About 6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile

6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile (PubChem CID 146553707) has the molecular formula C6H6ClN3O and a molecular weight of 171.59 g/mol. Its IUPAC name is 6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile
PubChem CID146553707
Molecular FormulaC6H6ClN3O
Molecular Weight171.59 g/mol
Exact Mass171.02
IUPAC Name6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile
SMILESCOC1=CC(C#N)=NNC1Cl
InChIInChI=1S/C6H6ClN3O/c1-11-5-2-4(3-8)9-10-6(5)7/h2,6,10H,1H3
InChIKeyHWQWEVQSOSBSIS-UHFFFAOYSA-N
XLogP0.56
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.59
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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5-methoxy-4-nitropyridine-3-carbonitrile
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4-(2-methoxyphenyl)benzene-1,2-dicarbonitrile
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5-methoxy-2-pyrimidin-2-ylbenzonitrile
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5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile
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5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile
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5-amino-3-(3,5-dimethoxyanilino)-1H-pyrazole-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile?
The IUPAC name of 6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile (CID 146553707) is 6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile.
What is the SMILES notation for 6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile?
The canonical SMILES for 6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile is COC1=CC(C#N)=NNC1Cl.
What is the InChIKey of 6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile?
The InChIKey is HWQWEVQSOSBSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O/c1-11-5-2-4(3-8)9-10-6(5)7/h2,6,10H,1H3.
What are the key properties of 6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile?
6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile has a molecular weight of 171.59 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-1,6-dihydropyridazine-3-carbonitrile is sourced from PubChem (CID 146553707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).