N-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide

C22H22N4O4 — CID 88570256

IUPACN-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide
SMILESCOc1c(NC(=O)c2ccc(N=O)cc2)cc(-c2ccn[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C22H22N4O4/c1-22(2,3)17-11-14(16-9-10-23-25-21(16)28)12-18(19(17)30-4)24-20(27)13-5-7-15(26-29)8-6-13/h5-12H,1-4H3,(H,24,27)(H,25,28)
InChIKeyAULLMRGDIWCVKS-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.39
Rot. Bonds5

About N-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide

N-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide (PubChem CID 88570256) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide
PubChem CID88570256
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide
SMILESCOc1c(NC(=O)c2ccc(N=O)cc2)cc(-c2ccn[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C22H22N4O4/c1-22(2,3)17-11-14(16-9-10-23-25-21(16)28)12-18(19(17)30-4)24-20(27)13-5-7-15(26-29)8-6-13/h5-12H,1-4H3,(H,24,27)(H,25,28)
InChIKeyAULLMRGDIWCVKS-UHFFFAOYSA-N
XLogP4.39
TPSA113.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-1H-pyridazin-6-one
CID 141266838
4-tert-butyl-N-[5-(4-nitrosophenyl)-2-oxo-1H-pyridin-3-yl]benzamide
CID 88849005
N-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-4-(methanesulfonamido)benzamide
CID 67286646
5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one
CID 170985845
4-tert-butyl-N-[5-(4-methyl-3-pyridinyl)-2-oxo-1H-pyridin-3-yl]benzamide
CID 58692562
4-tert-butyl-N-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 59980671
4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide
CID 56698589
methyl 2-tert-butyl-5-nitrosobenzoate
CID 163539402
3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
CID 86191390
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837
4-tert-butyl-N-(2-methoxyquinolin-3-yl)benzamide
CID 66815726
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-tert-butylbenzamide
CID 17093013

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide?
The IUPAC name of N-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide (CID 88570256) is N-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide.
What is the SMILES notation for N-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide?
The canonical SMILES for N-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide is COc1c(NC(=O)c2ccc(N=O)cc2)cc(-c2ccn[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide?
The InChIKey is AULLMRGDIWCVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-22(2,3)17-11-14(16-9-10-23-25-21(16)28)12-18(19(17)30-4)24-20(27)13-5-7-15(26-29)8-6-13/h5-12H,1-4H3,(H,24,27)(H,25,28).
What are the key properties of N-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide?
N-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide has a molecular weight of 406.44 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-2-methoxy-5-(6-oxo-1H-pyridazin-5-yl)phenyl]-4-nitrosobenzamide is sourced from PubChem (CID 88570256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).