(1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one

C9H13NO4 — CID 53392220

IUPAC(1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@@H]2CCC[C@@]1([N+](=O)[O-])CC[C@H]2O
InChIInChI=1S/C9H13NO4/c11-7-3-5-9(10(13)14)4-1-2-6(7)8(9)12/h6-7,11H,1-5H2/t6-,7-,9-/m1/s1
InChIKeyVWNLTNAYDSRDTN-ZXFLCMHBSA-N
MW199.21 g/mol
LogP0.53
Rot. Bonds1

About (1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one

(1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one (PubChem CID 53392220) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one
PubChem CID53392220
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@@H]2CCC[C@@]1([N+](=O)[O-])CC[C@H]2O
InChIInChI=1S/C9H13NO4/c11-7-3-5-9(10(13)14)4-1-2-6(7)8(9)12/h6-7,11H,1-5H2/t6-,7-,9-/m1/s1
InChIKeyVWNLTNAYDSRDTN-ZXFLCMHBSA-N
XLogP0.53
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.53
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

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CID 53392224
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CID 53392305
1-nitrobicyclo[6.3.1]dodecane-9,12-dione
CID 15358789
(1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one
CID 102366694
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CID 15274624
(1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one
CID 53360399
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CID 82242231
(4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 101247533
3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one
CID 59438453
6-nitro-6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine
CID 58567903
4-hydroxy-8-oxo-N-phenylbicyclo[3.2.1]octane-1-carboxamide
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[(2Z)-2-bromocyclonon-2-en-1-yl] nitrate
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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one (CID 53392220) is (1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one is O=C1[C@@H]2CCC[C@@]1([N+](=O)[O-])CC[C@H]2O.
What is the InChIKey of (1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one?
The InChIKey is VWNLTNAYDSRDTN-ZXFLCMHBSA-N. The full InChI is InChI=1S/C9H13NO4/c11-7-3-5-9(10(13)14)4-1-2-6(7)8(9)12/h6-7,11H,1-5H2/t6-,7-,9-/m1/s1.
What are the key properties of (1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one?
(1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one has a molecular weight of 199.21 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 53392220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).