2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile

C20H16N6O3 — CID 170856495

IUPAC2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile
SMILESCOc1ccc(C(C#N)c2ccc(N/N=C\c3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C20H16N6O3/c1-29-17-8-4-15(5-9-17)18(12-21)19-10-11-20(25-23-19)24-22-13-14-2-6-16(7-3-14)26(27)28/h2-11,13,18H,1H3,(H,24,25)/b22-13-
InChIKeyKSIIQNJYQHOYMY-XKZIYDEJSA-N
MW388.39 g/mol
LogP3.49
Rot. Bonds7

About 2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile

2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile (PubChem CID 170856495) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile
PubChem CID170856495
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile
SMILESCOc1ccc(C(C#N)c2ccc(N/N=C\c3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C20H16N6O3/c1-29-17-8-4-15(5-9-17)18(12-21)19-10-11-20(25-23-19)24-22-13-14-2-6-16(7-3-14)26(27)28/h2-11,13,18H,1H3,(H,24,25)/b22-13-
InChIKeyKSIIQNJYQHOYMY-XKZIYDEJSA-N
XLogP3.49
TPSA126.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3914765
4-methoxy-2-[(1R)-1-[4-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]phenyl]ethyl]phenol
CID 177439192
N-(4-methoxyphenyl)-2-methyl-N'-[(4-nitrophenyl)methylideneamino]propanediamide
CID 3650874
6-methoxy-N-[(4-nitrophenyl)methylideneamino]quinolin-4-amine
CID 44537167
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 41177696
6-methoxy-N-[(4-nitrophenyl)methylideneamino]-2-phenylquinolin-4-amine
CID 44537075
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile
CID 82092785
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile (CID 170856495) is 2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile is COc1ccc(C(C#N)c2ccc(N/N=C\c3ccc([N+](=O)[O-])cc3)nn2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile?
The InChIKey is KSIIQNJYQHOYMY-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H16N6O3/c1-29-17-8-4-15(5-9-17)18(12-21)19-10-11-20(25-23-19)24-22-13-14-2-6-16(7-3-14)26(27)28/h2-11,13,18H,1H3,(H,24,25)/b22-13-.
What are the key properties of 2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile?
2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile has a molecular weight of 388.39 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile is sourced from PubChem (CID 170856495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).