9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione

C19H17N3O6 — CID 162403266

IUPAC9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
SMILESCN1CC2(OC1=O)OC(c1ccc([N+](=O)[O-])cc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H17N3O6/c1-20-12-19(28-18(20)24)21(11-13-5-3-2-4-6-13)17(23)16(27-19)14-7-9-15(10-8-14)22(25)26/h2-10,16H,11-12H2,1H3
InChIKeyBOWJIPKQIFBNGE-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.43
Rot. Bonds4

About 9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione

9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione (PubChem CID 162403266) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is 9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione.

Molecular Properties

Compound Name9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
PubChem CID162403266
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
SMILESCN1CC2(OC1=O)OC(c1ccc([N+](=O)[O-])cc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H17N3O6/c1-20-12-19(28-18(20)24)21(11-13-5-3-2-4-6-13)17(23)16(27-19)14-7-9-15(10-8-14)22(25)26/h2-10,16H,11-12H2,1H3
InChIKeyBOWJIPKQIFBNGE-UHFFFAOYSA-N
XLogP2.43
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Chrysamide A
CID 132515916
3-[2-[4-(4-Nitrophenyl)piperazin-1-yl]ethyl]-5-phenyl-1,3-oxazolidine-2,4-dione
CID 76315195
[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]-[(2R,4R)-4-phenyl-2-propyl-1,3-oxazolidin-3-yl]methanone
CID 72197181
[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]-[(2S,4R)-4-phenyl-2-propyl-1,3-oxazolidin-3-yl]methanone
CID 72197182
Benzyloxycarbonylprolylproline p-nitrobenzyl ester
CID 129819315
Phenylalanylprolylproline p-nitrobenzyl ester
CID 129819558
t-Butoxycarbonylphenylalanylprolylproline p-nitrobenzyl ester
CID 129819571
(R,R/S,S)-9-Benzyl-3-methyl-7-phenyl-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
CID 139053020
9-Benzyl-3-methyl-7-phenyl-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
CID 162403263
9-Benzyl-3-methyl-7-phenyl-4-propan-2-yl-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
CID 162403264
(4S,5R,7R)-9-benzyl-3,4-dimethyl-7-phenyl-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
CID 162403872
9-Benzyl-3,4-dimethyl-7-phenyl-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
CID 162403874

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione?
The IUPAC name of 9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione (CID 162403266) is 9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione.
What is the SMILES notation for 9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione?
The canonical SMILES for 9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione is CN1CC2(OC1=O)OC(c1ccc([N+](=O)[O-])cc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione?
The InChIKey is BOWJIPKQIFBNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-20-12-19(28-18(20)24)21(11-13-5-3-2-4-6-13)17(23)16(27-19)14-7-9-15(10-8-14)22(25)26/h2-10,16H,11-12H2,1H3.
What are the key properties of 9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione?
9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione has a molecular weight of 383.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-methyl-7-(4-nitrophenyl)-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione is sourced from PubChem (CID 162403266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).