4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C15H21N3O2 — CID 66208783

IUPAC4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O2/c1-15(2)14-8-16-7-12(14)10-17(15)9-11-4-3-5-13(6-11)18(19)20/h3-6,12,14,16H,7-10H2,1-2H3
InChIKeyCNWLFAYWGAMBMK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.02
Rot. Bonds3

About 4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66208783) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66208783
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O2/c1-15(2)14-8-16-7-12(14)10-17(15)9-11-4-3-5-13(6-11)18(19)20/h3-6,12,14,16H,7-10H2,1-2H3
InChIKeyCNWLFAYWGAMBMK-UHFFFAOYSA-N
XLogP2.02
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.02
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

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66244649
5-[(6-methoxy-2-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242344
5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66241922
4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]quinoline
CID 66209739
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 79426863
3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine
CID 81198561
4,4-dimethyl-5-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66244229
(2,6-dihydroxyphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 107690357
3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine
CID 66290311
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66208783) is 4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is CNWLFAYWGAMBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-15(2)14-8-16-7-12(14)10-17(15)9-11-4-3-5-13(6-11)18(19)20/h3-6,12,14,16H,7-10H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 275.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).