(4-nitrophenyl)methyl adamantane-1-carboxylate

C18H21NO4 — CID 4001314

IUPAC(4-nitrophenyl)methyl adamantane-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NO4/c20-17(23-11-12-1-3-16(4-2-12)19(21)22)18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15H,5-11H2
InChIKeyCSDSZQGEOAVTPN-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.85
Rot. Bonds4

About (4-nitrophenyl)methyl adamantane-1-carboxylate

(4-nitrophenyl)methyl adamantane-1-carboxylate (PubChem CID 4001314) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (4-nitrophenyl)methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl adamantane-1-carboxylate
PubChem CID4001314
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(4-nitrophenyl)methyl adamantane-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NO4/c20-17(23-11-12-1-3-16(4-2-12)19(21)22)18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15H,5-11H2
InChIKeyCSDSZQGEOAVTPN-UHFFFAOYSA-N
XLogP3.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-nitrophenyl)methyl adamantane-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl adamantane-1-carboxylate (CID 4001314) is (4-nitrophenyl)methyl adamantane-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl adamantane-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl adamantane-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (4-nitrophenyl)methyl adamantane-1-carboxylate?
The InChIKey is CSDSZQGEOAVTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c20-17(23-11-12-1-3-16(4-2-12)19(21)22)18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15H,5-11H2.
What are the key properties of (4-nitrophenyl)methyl adamantane-1-carboxylate?
(4-nitrophenyl)methyl adamantane-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl adamantane-1-carboxylate is sourced from PubChem (CID 4001314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).