3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate

C18H18NO6- — CID 166021228

IUPAC3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate
SMILESO=C(OC12CC3CC(C1)CC(C(=O)[O-])(C3)C2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO6/c20-15(13-1-3-14(4-2-13)19(23)24)25-18-8-11-5-12(9-18)7-17(6-11,10-18)16(21)22/h1-4,11-12H,5-10H2,(H,21,22)/p-1
InChIKeyKTLINKGMCACONR-UHFFFAOYSA-M
MW344.34 g/mol
LogP1.84
Rot. Bonds4

About 3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate

3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate (PubChem CID 166021228) has the molecular formula C18H18NO6- and a molecular weight of 344.34 g/mol. Its IUPAC name is 3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate.

Molecular Properties

Compound Name3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate
PubChem CID166021228
Molecular FormulaC18H18NO6-
Molecular Weight344.34 g/mol
Exact Mass344.11
IUPAC Name3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate
SMILESO=C(OC12CC3CC(C1)CC(C(=O)[O-])(C3)C2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO6/c20-15(13-1-3-14(4-2-13)19(23)24)25-18-8-11-5-12(9-18)7-17(6-11,10-18)16(21)22/h1-4,11-12H,5-10H2,(H,21,22)/p-1
InChIKeyKTLINKGMCACONR-UHFFFAOYSA-M
XLogP1.84
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate?
The IUPAC name of 3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate (CID 166021228) is 3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate.
What is the SMILES notation for 3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate?
The canonical SMILES for 3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate is O=C(OC12CC3CC(C1)CC(C(=O)[O-])(C3)C2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate?
The InChIKey is KTLINKGMCACONR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19NO6/c20-15(13-1-3-14(4-2-13)19(23)24)25-18-8-11-5-12(9-18)7-17(6-11,10-18)16(21)22/h1-4,11-12H,5-10H2,(H,21,22)/p-1.
What are the key properties of 3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate?
3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate has a molecular weight of 344.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate is sourced from PubChem (CID 166021228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).