[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate

C21H25N3O6 — CID 7695361

IUPAC[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESO=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O6/c25-18(22-23-20(27)16-2-1-3-17(7-16)24(28)29)12-30-19(26)11-21-8-13-4-14(9-21)6-15(5-13)10-21/h1-3,7,13-15H,4-6,8-12H2,(H,22,25)(H,23,27)
InChIKeyGACOIBYDPZZLQZ-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.51
Rot. Bonds6

About [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate

[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate (PubChem CID 7695361) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate
PubChem CID7695361
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESO=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O6/c25-18(22-23-20(27)16-2-1-3-17(7-16)24(28)29)12-30-19(26)11-21-8-13-4-14(9-21)6-15(5-13)10-21/h1-3,7,13-15H,4-6,8-12H2,(H,22,25)(H,23,27)
InChIKeyGACOIBYDPZZLQZ-UHFFFAOYSA-N
XLogP2.51
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.51
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'}

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Related Compounds

N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea
CID 17388065
N'-[2-(1-adamantyl)acetyl]-3-bromobenzohydrazide
CID 40596742
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7471523
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 16525026
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16958723
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl]urea
CID 18168702
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 16796691
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
3-nitro-N'-[2-(2-phenylphenoxy)acetyl]benzohydrazide
CID 5089126
N'-[2-(2-fluorophenoxy)acetyl]-3-nitrobenzohydrazide
CID 7434007
N'-(2-cyclopentylsulfanylacetyl)-3-nitrobenzohydrazide
CID 8763621

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate?
The IUPAC name of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate (CID 7695361) is [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate is O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate?
The InChIKey is GACOIBYDPZZLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c25-18(22-23-20(27)16-2-1-3-17(7-16)24(28)29)12-30-19(26)11-21-8-13-4-14(9-21)6-15(5-13)10-21/h1-3,7,13-15H,4-6,8-12H2,(H,22,25)(H,23,27).
What are the key properties of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate?
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate has a molecular weight of 415.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 7695361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).