(1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane

C14H18N4O4 — CID 136585088

IUPAC(1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1CC[C@@H]2CC[C@H](C1)N2c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-15-7-6-10-2-3-12(9-15)16(10)13-5-4-11(17(19)20)8-14(13)18(21)22/h4-5,8,10,12H,2-3,6-7,9H2,1H3/t10-,12+/m0/s1
InChIKeyDEQKHNXFOPRSDF-CMPLNLGQSA-N
MW306.32 g/mol
LogP2.18
Rot. Bonds3

About (1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane

(1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 136585088) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID136585088
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name(1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1CC[C@@H]2CC[C@H](C1)N2c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-15-7-6-10-2-3-12(9-15)16(10)13-5-4-11(17(19)20)8-14(13)18(21)22/h4-5,8,10,12H,2-3,6-7,9H2,1H3/t10-,12+/m0/s1
InChIKeyDEQKHNXFOPRSDF-CMPLNLGQSA-N
XLogP2.18
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 126823562
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine
CID 134868283
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
4-[1-(2,4-dinitrophenyl)piperidin-4-yl]morpholine
CID 126836069
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
(4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
CID 170552680
1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
CID 55828375
2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline
CID 175949801
1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 43063352
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 136585088) is (1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane is CN1CC[C@@H]2CC[C@H](C1)N2c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is DEQKHNXFOPRSDF-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-15-7-6-10-2-3-12(9-15)16(10)13-5-4-11(17(19)20)8-14(13)18(21)22/h4-5,8,10,12H,2-3,6-7,9H2,1H3/t10-,12+/m0/s1.
What are the key properties of (1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane?
(1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 306.32 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 136585088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).