[2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate

C20H21N3O5 — CID 4162362

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21N3O5/c21-10-15-6-16(23(26)27)1-2-17(15)22-18(24)11-28-19(25)20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-9,11H2,(H,22,24)
InChIKeyYMVYVYNJUDYZOB-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.16
Rot. Bonds5

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4162362) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4162362
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21N3O5/c21-10-15-6-16(23(26)27)1-2-17(15)22-18(24)11-28-19(25)20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-9,11H2,(H,22,24)
InChIKeyYMVYVYNJUDYZOB-UHFFFAOYSA-N
XLogP3.16
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
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

[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 5049117
[2-(2-Bromo-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4622093
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 24980338
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 3517927
[2-(2-Cyanoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4220341
2-[(4-Cyanophenyl)amino]-2-oxoethyl adamantane-1-carboxylate
CID 4238865
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 4377311
[1-(2-Cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate
CID 4855863
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4070020
2-(5-Fluoro-2-methylanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 4085062
[2-(4-Fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 4116418
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 4214652

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 4162362) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is YMVYVYNJUDYZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c21-10-15-6-16(23(26)27)1-2-17(15)22-18(24)11-28-19(25)20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-9,11H2,(H,22,24).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4162362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).