1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

C19H20N4O5 — CID 8632336

IUPAC1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C19H20N4O5/c1-12-6-17(13(2)22(12)10-16-4-3-5-28-16)18(24)11-21-9-15(23(26)27)7-14(8-20)19(21)25/h6-7,9,16H,3-5,10-11H2,1-2H3/t16-/m0/s1
InChIKeyGEIMGSDOSSHUIH-INIZCTEOSA-N
MW384.39 g/mol
LogP2.11
Rot. Bonds6

About 1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 8632336) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID8632336
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C19H20N4O5/c1-12-6-17(13(2)22(12)10-16-4-3-5-28-16)18(24)11-21-9-15(23(26)27)7-14(8-20)19(21)25/h6-7,9,16H,3-5,10-11H2,1-2H3/t16-/m0/s1
InChIKeyGEIMGSDOSSHUIH-INIZCTEOSA-N
XLogP2.11
TPSA120.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.11
H-Bond Donors ≤ 50
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

[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-nitrobenzoate
CID 2653760
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7769902
3-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7181967
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852533
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2082264
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4825783
(3aS,7aS)-2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11909115
1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632247
3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 24533866
1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626415
1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975729
3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 4808342

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 8632336) is 1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of 1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is GEIMGSDOSSHUIH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-12-6-17(13(2)22(12)10-16-4-3-5-28-16)18(24)11-21-9-15(23(26)27)7-14(8-20)19(21)25/h6-7,9,16H,3-5,10-11H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 384.39 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 8632336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).