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

C19H21ClN2O5 — CID 4131007

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H21ClN2O5/c20-15-6-14(22(25)26)1-2-16(15)21-17(23)10-27-18(24)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,21,23)
InChIKeyHWUYZAGVUYMOKV-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.95
Rot. Bonds5

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

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4131007) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4131007
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H21ClN2O5/c20-15-6-14(22(25)26)1-2-16(15)21-17(23)10-27-18(24)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,21,23)
InChIKeyHWUYZAGVUYMOKV-UHFFFAOYSA-N
XLogP3.95
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.95
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'}

Analyze [2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3974460
2-(5-Chloro-2-methylanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5107042
2-[(4-Chlorophenyl)amino]-2-oxoethyl adamantane-1-carboxylate
CID 3333484
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4070020
[2-(4-Fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 4116418
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2078237
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2413039
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3259548
[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 3910717
[2-(4-Fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4031533
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 4271158

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 4131007) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is HWUYZAGVUYMOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c20-15-6-14(22(25)26)1-2-16(15)21-17(23)10-27-18(24)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,21,23).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4131007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).