[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate

C19H21FN2O5 — CID 4031533

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21FN2O5/c20-15-2-1-14(6-16(15)22(25)26)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)
InChIKeyIFDAYWKGCNQYAH-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.43
Rot. Bonds5

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4031533) has the molecular formula C19H21FN2O5 and a molecular weight of 376.38 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4031533
Molecular FormulaC19H21FN2O5
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21FN2O5/c20-15-2-1-14(6-16(15)22(25)26)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)
InChIKeyIFDAYWKGCNQYAH-UHFFFAOYSA-N
XLogP3.43
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 4031533) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is IFDAYWKGCNQYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5/c20-15-2-1-14(6-16(15)22(25)26)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-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 376.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4031533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).