2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile

C13H11BrN4O — CID 116971838

IUPAC2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile
SMILESCOc1ccc(-c2ccc(NCC#N)nn2)cc1Br
InChIInChI=1S/C13H11BrN4O/c1-19-12-4-2-9(8-10(12)14)11-3-5-13(18-17-11)16-7-6-15/h2-5,8H,7H2,1H3,(H,16,18)
InChIKeyLHPDKCQVYBEFDU-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.85
Rot. Bonds4

About 2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile

2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile (PubChem CID 116971838) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile
PubChem CID116971838
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile
SMILESCOc1ccc(-c2ccc(NCC#N)nn2)cc1Br
InChIInChI=1S/C13H11BrN4O/c1-19-12-4-2-9(8-10(12)14)11-3-5-13(18-17-11)16-7-6-15/h2-5,8H,7H2,1H3,(H,16,18)
InChIKeyLHPDKCQVYBEFDU-UHFFFAOYSA-N
XLogP2.85
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]ethanol
CID 116971250
N'-[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]-N-methylethane-1,2-diamine
CID 116970469
2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile
CID 116971899
[6-(3-ethyl-4-methoxyphenyl)pyridazin-3-yl]cyanamide
CID 116971727
6-(3,4-dimethoxyphenyl)-N-methylpyridazin-3-amine
CID 62203035
2-[[6-(2,3-dihydro-1-benzofuran-5-yl)pyridazin-3-yl]amino]acetonitrile
CID 116971877
3-[[6-(4-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile
CID 116971923
3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile
CID 116975700
3-[[6-(3-methoxyphenyl)pyridazin-3-yl]amino]propanenitrile
CID 116971959
N-benzyl-6-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3-amine
CID 19385488
6-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridazin-3-amine
CID 6412777
N-ethyl-6-(6-methoxynaphthalen-2-yl)pyridazin-3-amine
CID 62785536

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile (CID 116971838) is 2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile is COc1ccc(-c2ccc(NCC#N)nn2)cc1Br.
What is the InChIKey of 2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile?
The InChIKey is LHPDKCQVYBEFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c1-19-12-4-2-9(8-10(12)14)11-3-5-13(18-17-11)16-7-6-15/h2-5,8H,7H2,1H3,(H,16,18).
What are the key properties of 2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile?
2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile has a molecular weight of 319.16 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile is sourced from PubChem (CID 116971838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).