5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

C19H17N5O5 — CID 15495793

IUPAC5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCOc1ccc(C2C(C)C3(O)NC(=O)C(C#N)(C3C)C2(C#N)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O5/c1-10-15(12-4-5-14(29-3)13(6-12)24(27)28)17(7-20,8-21)18(9-22)11(2)19(10,26)23-16(18)25/h4-6,10-11,15,26H,1-3H3,(H,23,25)
InChIKeyRSSUBFSMVOKNNE-UHFFFAOYSA-N
MW395.38 g/mol
LogP1.33
Rot. Bonds3

About 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (PubChem CID 15495793) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.

Molecular Properties

Compound Name5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
PubChem CID15495793
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCOc1ccc(C2C(C)C3(O)NC(=O)C(C#N)(C3C)C2(C#N)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O5/c1-10-15(12-4-5-14(29-3)13(6-12)24(27)28)17(7-20,8-21)18(9-22)11(2)19(10,26)23-16(18)25/h4-6,10-11,15,26H,1-3H3,(H,23,25)
InChIKeyRSSUBFSMVOKNNE-UHFFFAOYSA-N
XLogP1.33
TPSA173.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98349534
5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 4131992
(1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98343380
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5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
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CID 65377247
4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione
CID 121001788
1-(4-methoxy-3-nitrophenyl)pyrrole-2,5-dione
CID 3299565
3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 69205614
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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The IUPAC name of 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (CID 15495793) is 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.
What is the SMILES notation for 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The canonical SMILES for 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is COc1ccc(C2C(C)C3(O)NC(=O)C(C#N)(C3C)C2(C#N)C#N)cc1[N+](=O)[O-].
What is the InChIKey of 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The InChIKey is RSSUBFSMVOKNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-10-15(12-4-5-14(29-3)13(6-12)24(27)28)17(7-20,8-21)18(9-22)11(2)19(10,26)23-16(18)25/h4-6,10-11,15,26H,1-3H3,(H,23,25).
What are the key properties of 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile has a molecular weight of 395.38 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is sourced from PubChem (CID 15495793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).