(1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane

C13H18N4O2 — CID 126823562

IUPAC(1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1CCC2CC[C@H](C1)N2c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O2/c1-15-8-6-10-4-5-11(9-15)16(10)13-12(17(18)19)3-2-7-14-13/h2-3,7,10-11H,4-6,8-9H2,1H3/t10?,11-/m1/s1
InChIKeyXCMQQNHNFUZJAA-RRKGBCIJSA-N
MW262.31 g/mol
LogP1.66
Rot. Bonds2

About (1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane

(1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 126823562) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID126823562
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1CCC2CC[C@H](C1)N2c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O2/c1-15-8-6-10-4-5-11(9-15)16(10)13-12(17(18)19)3-2-7-14-13/h2-3,7,10-11H,4-6,8-9H2,1H3/t10?,11-/m1/s1
InChIKeyXCMQQNHNFUZJAA-RRKGBCIJSA-N
XLogP1.66
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-methylaziridin-1-yl)-3-nitropyridine
CID 10921096
(1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 136585088
3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane
CID 126835719
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968
[5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol
CID 118393140
1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 95309066
(1-methylimidazol-2-yl)-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]methanol
CID 133395692
1-(3-nitro-2-pyridinyl)piperidine-4-carbonitrile
CID 2806149
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitropyridin-2-amine
CID 115599538
2-[1-(3-nitro-2-pyridinyl)piperidin-3-yl]ethanol
CID 55064569
(3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43599513
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999

Frequently Asked Questions

What is the IUPAC name of (1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane (CID 126823562) is (1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane is CN1CCC2CC[C@H](C1)N2c1ncccc1[N+](=O)[O-].
What is the InChIKey of (1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is XCMQQNHNFUZJAA-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-15-8-6-10-4-5-11(9-15)16(10)13-12(17(18)19)3-2-7-14-13/h2-3,7,10-11H,4-6,8-9H2,1H3/t10?,11-/m1/s1.
What are the key properties of (1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
(1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 262.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 126823562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).