2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide

C22H24N4O6 — CID 4832374

IUPAC2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24N4O6/c27-18(10-22-7-12-3-13(8-22)5-14(4-12)9-22)23-24-19(28)11-25-20(29)16-2-1-15(26(31)32)6-17(16)21(25)30/h1-2,6,12-14H,3-5,7-11H2,(H,23,27)(H,24,28)
InChIKeySFYJMWXZLYSKFU-UHFFFAOYSA-N
MW440.46 g/mol
LogP1.94
Rot. Bonds5

About 2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide

2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide (PubChem CID 4832374) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide
PubChem CID4832374
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24N4O6/c27-18(10-22-7-12-3-13(8-22)5-14(4-12)9-22)23-24-19(28)11-25-20(29)16-2-1-15(26(31)32)6-17(16)21(25)30/h1-2,6,12-14H,3-5,7-11H2,(H,23,27)(H,24,28)
InChIKeySFYJMWXZLYSKFU-UHFFFAOYSA-N
XLogP1.94
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione
CID 98141031
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2693447
1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea
CID 17388065
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343
N-(5-chloro-2-pyridinyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1255270
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 11933778
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide?
The IUPAC name of 2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide (CID 4832374) is 2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide.
What is the SMILES notation for 2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide?
The canonical SMILES for 2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide?
The InChIKey is SFYJMWXZLYSKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c27-18(10-22-7-12-3-13(8-22)5-14(4-12)9-22)23-24-19(28)11-25-20(29)16-2-1-15(26(31)32)6-17(16)21(25)30/h1-2,6,12-14H,3-5,7-11H2,(H,23,27)(H,24,28).
What are the key properties of 2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide?
2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide has a molecular weight of 440.46 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide is sourced from PubChem (CID 4832374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).