N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide

C22H23N3O4 — CID 4684686

IUPACN-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide
SMILESO=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23N3O4/c26-21(22-10-14-4-15(11-22)6-16(5-14)12-22)24-17-7-18(25(27)28)9-20(8-17)29-19-2-1-3-23-13-19/h1-3,7-9,13-16H,4-6,10-12H2,(H,24,26)
InChIKeyVOMXCOWSVZGUQD-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.94
Rot. Bonds5

About N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide

N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide (PubChem CID 4684686) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide
PubChem CID4684686
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide
SMILESO=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23N3O4/c26-21(22-10-14-4-15(11-22)6-16(5-14)12-22)24-17-7-18(25(27)28)9-20(8-17)29-19-2-1-3-23-13-19/h1-3,7-9,13-16H,4-6,10-12H2,(H,24,26)
InChIKeyVOMXCOWSVZGUQD-UHFFFAOYSA-N
XLogP4.94
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.94
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

(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide
CID 1075134
2-(2-methylphenoxy)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 1240406
N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 19509260
1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol
CID 168638117
2-[(3-nitro-5-pyridin-3-yloxyphenyl)hydrazinylidene]propanedinitrile
CID 169339184
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19520484
2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide
CID 19551796
N-(3-nitro-5-phenoxyphenyl)pyridine-4-carboxamide
CID 4223458
N-(5-nitro-2-pyridinyl)adamantane-1-carboxamide
CID 4163230
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19525665
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
CID 19564045
4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481151

Frequently Asked Questions

What is the IUPAC name of N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide?
The IUPAC name of N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide (CID 4684686) is N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide is O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide?
The InChIKey is VOMXCOWSVZGUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-21(22-10-14-4-15(11-22)6-16(5-14)12-22)24-17-7-18(25(27)28)9-20(8-17)29-19-2-1-3-23-13-19/h1-3,7-9,13-16H,4-6,10-12H2,(H,24,26).
What are the key properties of N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide?
N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 4684686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).