[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate

C21H25ClN2O5 — CID 4680282

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
SMILESCC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H25ClN2O5/c1-12(20(26)23-18-3-2-16(24(27)28)7-17(18)22)29-19(25)11-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,23,26)
InChIKeyWVBNHDOFPFHLEY-UHFFFAOYSA-N
MW420.89 g/mol
LogP4.72
Rot. Bonds6

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate (PubChem CID 4680282) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
PubChem CID4680282
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
SMILESCC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H25ClN2O5/c1-12(20(26)23-18-3-2-16(24(27)28)7-17(18)22)29-19(25)11-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,23,26)
InChIKeyWVBNHDOFPFHLEY-UHFFFAOYSA-N
XLogP4.72
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7796553
N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide
CID 4576199
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 42044882
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 3964783
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 41056813
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380552
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate
CID 18277005
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695474

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate (CID 4680282) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate is CC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
The InChIKey is WVBNHDOFPFHLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-12(20(26)23-18-3-2-16(24(27)28)7-17(18)22)29-19(25)11-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,23,26).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate has a molecular weight of 420.89 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 4680282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).