[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone

C14H17N3O3 — CID 72697627

IUPAC[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C14H17N3O3/c18-14(12-3-1-2-4-13(12)17(19)20)16-8-10-5-11(9-16)7-15-6-10/h1-4,10-11,15H,5-9H2/t10-,11+
InChIKeyNMHOGYORPQAXAQ-PHIMTYICSA-N
MW275.31 g/mol
LogP1.28
Rot. Bonds2

About [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone

[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone (PubChem CID 72697627) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone
PubChem CID72697627
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C14H17N3O3/c18-14(12-3-1-2-4-13(12)17(19)20)16-8-10-5-11(9-16)7-15-6-10/h1-4,10-11,15H,5-9H2/t10-,11+
InChIKeyNMHOGYORPQAXAQ-PHIMTYICSA-N
XLogP1.28
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
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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Related Compounds

(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone
CID 102679816
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 86815183
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 115746394
(4-hydroxyiminopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 24697162

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone (CID 72697627) is [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1C[C@@H]2CNC[C@@H](C2)C1.
What is the InChIKey of [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone?
The InChIKey is NMHOGYORPQAXAQ-PHIMTYICSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-14(12-3-1-2-4-13(12)17(19)20)16-8-10-5-11(9-16)7-15-6-10/h1-4,10-11,15H,5-9H2/t10-,11+.
What are the key properties of [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone?
[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone has a molecular weight of 275.31 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 72697627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).