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

C20H19N5O5 — CID 4131992

IUPAC5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCCCC1C(c2ccc(OC)c([N+](=O)[O-])c2)C(C#N)(C#N)C2(C#N)CC1(O)NC2=O
InChIInChI=1S/C20H19N5O5/c1-3-4-13-16(12-5-6-15(30-2)14(7-12)25(28)29)19(10-22,11-23)18(9-21)8-20(13,27)24-17(18)26/h5-7,13,16,27H,3-4,8H2,1-2H3,(H,24,26)
InChIKeyGFZGUCBULCRSNH-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.87
Rot. Bonds5

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

5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (PubChem CID 4131992) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.

Molecular Properties

Compound Name5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
PubChem CID4131992
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCCCC1C(c2ccc(OC)c([N+](=O)[O-])c2)C(C#N)(C#N)C2(C#N)CC1(O)NC2=O
InChIInChI=1S/C20H19N5O5/c1-3-4-13-16(12-5-6-15(30-2)14(7-12)25(28)29)19(10-22,11-23)18(9-21)8-20(13,27)24-17(18)26/h5-7,13,16,27H,3-4,8H2,1-2H3,(H,24,26)
InChIKeyGFZGUCBULCRSNH-UHFFFAOYSA-N
XLogP1.87
TPSA173.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.87
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

(1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98054542
5-hydroxy-3-(4-methoxy-3-nitrophenyl)-4,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 15495793
(1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98342007
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CID 169224101
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(4S)-4-(4-methoxy-3-nitrophenyl)imidazolidin-2-one
CID 171252695
(1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98055413
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CID 65377247
5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 50888139
4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione
CID 121001788
5-ethyl-5-(4-methoxy-3-nitrophenyl)imidazolidine-2,4-dione
CID 82098446
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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The IUPAC name of 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (CID 4131992) is 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.
What is the SMILES notation for 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The canonical SMILES for 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is CCCC1C(c2ccc(OC)c([N+](=O)[O-])c2)C(C#N)(C#N)C2(C#N)CC1(O)NC2=O.
What is the InChIKey of 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The InChIKey is GFZGUCBULCRSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-3-4-13-16(12-5-6-15(30-2)14(7-12)25(28)29)19(10-22,11-23)18(9-21)8-20(13,27)24-17(18)26/h5-7,13,16,27H,3-4,8H2,1-2H3,(H,24,26).
What are the key properties of 5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile has a molecular weight of 409.40 g/mol, XLogP of 1.87, 5 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)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is sourced from PubChem (CID 4131992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).