2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C16H14ClN3O3 — CID 17474772

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(Cc2cc(Cl)c3c(c2)OCCO3)c(=O)c(C#N)c1C
InChIInChI=1S/C16H14ClN3O3/c1-9-10(2)19-20(16(21)12(9)7-18)8-11-5-13(17)15-14(6-11)22-3-4-23-15/h5-6H,3-4,8H2,1-2H3
InChIKeyGPEDTCOQHDRUHK-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.20
Rot. Bonds2

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 17474772) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID17474772
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(Cc2cc(Cl)c3c(c2)OCCO3)c(=O)c(C#N)c1C
InChIInChI=1S/C16H14ClN3O3/c1-9-10(2)19-20(16(21)12(9)7-18)8-11-5-13(17)15-14(6-11)22-3-4-23-15/h5-6H,3-4,8H2,1-2H3
InChIKeyGPEDTCOQHDRUHK-UHFFFAOYSA-N
XLogP2.20
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 17474772) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(Cc2cc(Cl)c3c(c2)OCCO3)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is GPEDTCOQHDRUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-9-10(2)19-20(16(21)12(9)7-18)8-11-5-13(17)15-14(6-11)22-3-4-23-15/h5-6H,3-4,8H2,1-2H3.
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 331.76 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 17474772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).