(5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone

C14H16FN3O3 — CID 66207636

IUPAC(5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCC1C2CNCC2CN1C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16FN3O3/c1-8-12-6-16-5-9(12)7-17(8)14(19)11-4-10(15)2-3-13(11)18(20)21/h2-4,8-9,12,16H,5-7H2,1H3
InChIKeyJOBQQANYBGOCSF-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.41
Rot. Bonds2

About (5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone

(5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 66207636) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID66207636
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name(5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCC1C2CNCC2CN1C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16FN3O3/c1-8-12-6-16-5-9(12)7-17(8)14(19)11-4-10(15)2-3-13(11)18(20)21/h2-4,8-9,12,16H,5-7H2,1H3
InChIKeyJOBQQANYBGOCSF-UHFFFAOYSA-N
XLogP1.41
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)phenyl]-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66208795
(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427969
(2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210060
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
CID 103440849
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714768
(5-fluoro-2-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120735047
5-(5-chloro-2-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471899
(4-fluoro-3-methoxyphenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 81284204
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline
CID 106749909
5-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242173

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of (5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 66207636) is (5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for (5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for (5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is CC1C2CNCC2CN1C(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is JOBQQANYBGOCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-8-12-6-16-5-9(12)7-17(8)14(19)11-4-10(15)2-3-13(11)18(20)21/h2-4,8-9,12,16H,5-7H2,1H3.
What are the key properties of (5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
(5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 293.30 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 66207636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).