N-(3-nitrophenyl)adamantane-1-carboxamide

C17H20N2O3 — CID 532255

IUPACN-(3-nitrophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20N2O3/c20-16(18-14-2-1-3-15(7-14)19(21)22)17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2,(H,18,20)
InChIKeyTZDCWSSFXSVSEK-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.75
Rot. Bonds3

About N-(3-nitrophenyl)adamantane-1-carboxamide

N-(3-nitrophenyl)adamantane-1-carboxamide (PubChem CID 532255) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-(3-nitrophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)adamantane-1-carboxamide
PubChem CID532255
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN-(3-nitrophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20N2O3/c20-16(18-14-2-1-3-15(7-14)19(21)22)17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2,(H,18,20)
InChIKeyTZDCWSSFXSVSEK-UHFFFAOYSA-N
XLogP3.75
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(3-nitrophenyl)adamantane-1-carboxamide?
The IUPAC name of N-(3-nitrophenyl)adamantane-1-carboxamide (CID 532255) is N-(3-nitrophenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)adamantane-1-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(3-nitrophenyl)adamantane-1-carboxamide?
The InChIKey is TZDCWSSFXSVSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c20-16(18-14-2-1-3-15(7-14)19(21)22)17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2,(H,18,20).
What are the key properties of N-(3-nitrophenyl)adamantane-1-carboxamide?
N-(3-nitrophenyl)adamantane-1-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 532255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).