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

C13H18N4O2 — CID 106749909

IUPAC5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline
SMILESCC1C2CNCC2CN1c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H18N4O2/c1-8-11-6-15-5-9(11)7-16(8)10-2-3-13(17(18)19)12(14)4-10/h2-4,8-9,11,15H,5-7,14H2,1H3
InChIKeyXQGXFVCMXKGKDE-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.22
Rot. Bonds2

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

5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline (PubChem CID 106749909) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline.

Molecular Properties

Compound Name5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline
PubChem CID106749909
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline
SMILESCC1C2CNCC2CN1c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H18N4O2/c1-8-11-6-15-5-9(11)7-16(8)10-2-3-13(17(18)19)12(14)4-10/h2-4,8-9,11,15H,5-7,14H2,1H3
InChIKeyXQGXFVCMXKGKDE-UHFFFAOYSA-N
XLogP1.22
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline
CID 114042508
5-(5-chloro-2-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471899
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-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline
CID 106751450
5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 104508271
5-(2-fluoro-5-methoxy-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 107260502
5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208856
1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine
CID 22055689
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-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209637
1-(3-amino-4-nitrophenyl)azetidin-3-amine
CID 106749879

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline?
The IUPAC name of 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline (CID 106749909) is 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline.
What is the SMILES notation for 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline?
The canonical SMILES for 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline is CC1C2CNCC2CN1c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline?
The InChIKey is XQGXFVCMXKGKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-8-11-6-15-5-9(11)7-16(8)10-2-3-13(17(18)19)12(14)4-10/h2-4,8-9,11,15H,5-7,14H2,1H3.
What are the key properties of 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline?
5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline has a molecular weight of 262.31 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline is sourced from PubChem (CID 106749909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).