5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H16ClN3O2 — CID 66208856

IUPAC5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H16ClN3O2/c1-8-11-6-15-5-9(11)7-16(8)13-3-2-10(17(18)19)4-12(13)14/h2-4,8-9,11,15H,5-7H2,1H3
InChIKeyZBRVCWOUFYDPQJ-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.29
Rot. Bonds2

About 5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66208856) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66208856
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H16ClN3O2/c1-8-11-6-15-5-9(11)7-16(8)13-3-2-10(17(18)19)4-12(13)14/h2-4,8-9,11,15H,5-7H2,1H3
InChIKeyZBRVCWOUFYDPQJ-UHFFFAOYSA-N
XLogP2.29
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.29
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-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 66210209
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzamide
CID 66209623
5-(5-chloro-2-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471899
(2R)-1-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 66835625
7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
CID 66209443
5-(2-fluoro-5-methoxy-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 107260502
4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210696
5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline
CID 106749909
5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
CID 114894093
1-(2-chloro-4-nitrophenyl)-2,5-diethylpiperazine
CID 64979124
2-(2-chloro-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891990
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66208856) is 5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is ZBRVCWOUFYDPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-8-11-6-15-5-9(11)7-16(8)13-3-2-10(17(18)19)4-12(13)14/h2-4,8-9,11,15H,5-7H2,1H3.
What are the key properties of 5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 281.74 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).