2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile

C14H14N4O3 — CID 103195603

IUPAC2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
SMILESN#Cc1cc(N2CCCC3C(=O)NCC32)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O3/c15-7-9-6-10(3-4-12(9)18(20)21)17-5-1-2-11-13(17)8-16-14(11)19/h3-4,6,11,13H,1-2,5,8H2,(H,16,19)
InChIKeyPZHWUNSSBGTVHZ-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.18
Rot. Bonds2

About 2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile

2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile (PubChem CID 103195603) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
PubChem CID103195603
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
SMILESN#Cc1cc(N2CCCC3C(=O)NCC32)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O3/c15-7-9-6-10(3-4-12(9)18(20)21)17-5-1-2-11-13(17)8-16-14(11)19/h3-4,6,11,13H,1-2,5,8H2,(H,16,19)
InChIKeyPZHWUNSSBGTVHZ-UHFFFAOYSA-N
XLogP1.18
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
CID 107276822
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridazine-4-carbonitrile
CID 103195560
1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070169
5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
CID 104689811
2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 115501253
5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500609
5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 125138190
1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196323
1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194527
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
1-[4-(1-aminoethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196462

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile?
The IUPAC name of 2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile (CID 103195603) is 2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile.
What is the SMILES notation for 2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile?
The canonical SMILES for 2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile is N#Cc1cc(N2CCCC3C(=O)NCC32)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile?
The InChIKey is PZHWUNSSBGTVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c15-7-9-6-10(3-4-12(9)18(20)21)17-5-1-2-11-13(17)8-16-14(11)19/h3-4,6,11,13H,1-2,5,8H2,(H,16,19).
What are the key properties of 2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile?
2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile has a molecular weight of 286.29 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile is sourced from PubChem (CID 103195603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).