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

C19H21ClN2O5 — CID 8518750

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate
SMILESO=C(COC(=O)C1C2CC3CC(C2)CC1C3)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN2O5/c20-14-1-2-15(16(8-14)22(25)26)21-17(23)9-27-19(24)18-12-4-10-3-11(6-12)7-13(18)5-10/h1-2,8,10-13,18H,3-7,9H2,(H,21,23)
InChIKeyBTGGWCXWCITDNB-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.80
Rot. Bonds5

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 8518750) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate
PubChem CID8518750
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate
SMILESO=C(COC(=O)C1C2CC3CC(C2)CC1C3)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN2O5/c20-14-1-2-15(16(8-14)22(25)26)21-17(23)9-27-19(24)18-12-4-10-3-11(6-12)7-13(18)5-10/h1-2,8,10-13,18H,3-7,9H2,(H,21,23)
InChIKeyBTGGWCXWCITDNB-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7949108
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981215
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717254
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23851547
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174367
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate (CID 8518750) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate is O=C(COC(=O)C1C2CC3CC(C2)CC1C3)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is BTGGWCXWCITDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c20-14-1-2-15(16(8-14)22(25)26)21-17(23)9-27-19(24)18-12-4-10-3-11(6-12)7-13(18)5-10/h1-2,8,10-13,18H,3-7,9H2,(H,21,23).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8518750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).