6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one

C12H17N3O3 — CID 124567010

IUPAC6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one
SMILESC[C@H]1CCCC[C@H]1Nc1[nH]c(=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-4-2-3-5-9(8)13-12-10(15(17)18)6-7-11(16)14-12/h6-9H,2-5H2,1H3,(H2,13,14,16)/t8-,9+/m0/s1
InChIKeyWDTXQCCQDZDOOI-DTWKUNHWSA-N
MW251.29 g/mol
LogP2.27
Rot. Bonds3

About 6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one

6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one (PubChem CID 124567010) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one
PubChem CID124567010
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one
SMILESC[C@H]1CCCC[C@H]1Nc1[nH]c(=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-4-2-3-5-9(8)13-12-10(15(17)18)6-7-11(16)14-12/h6-9H,2-5H2,1H3,(H2,13,14,16)/t8-,9+/m0/s1
InChIKeyWDTXQCCQDZDOOI-DTWKUNHWSA-N
XLogP2.27
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
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

6-(cyclohexylamino)-5-nitro-1H-pyridin-2-one
CID 67312494
5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one
CID 67312628
5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
CID 65341912
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
6-hydrazinyl-N-(2-methylcyclohexyl)-3-nitropyridin-2-amine
CID 80943738
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
2,4-dimethyl-N-(2-methylcyclohexyl)-5-nitroaniline
CID 104757489
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
6-[[(1R,2R)-2-methylcyclohexyl]amino]-1H-pyrimidine-2,4-dione
CID 129322903
N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline
CID 63669905
6-(2-cyclopropylanilino)-5-nitro-1H-pyridin-2-one
CID 67312865

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one?
The IUPAC name of 6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one (CID 124567010) is 6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one.
What is the SMILES notation for 6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one?
The canonical SMILES for 6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one is C[C@H]1CCCC[C@H]1Nc1[nH]c(=O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one?
The InChIKey is WDTXQCCQDZDOOI-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-4-2-3-5-9(8)13-12-10(15(17)18)6-7-11(16)14-12/h6-9H,2-5H2,1H3,(H2,13,14,16)/t8-,9+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one?
6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one has a molecular weight of 251.29 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one is sourced from PubChem (CID 124567010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).