3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one

C11H18N2O5 — CID 51408502

IUPAC3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C([N+](=O)[O-])=C(NC[C@@H](O)CO)C1
InChIInChI=1S/C11H18N2O5/c1-11(2)3-8(12-5-7(15)6-14)10(13(17)18)9(16)4-11/h7,12,14-15H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyMWWNDXGHGQLHDZ-SSDOTTSWSA-N
MW258.27 g/mol
LogP-0.19
Rot. Bonds5

About 3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one

3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one (PubChem CID 51408502) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one
PubChem CID51408502
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C([N+](=O)[O-])=C(NC[C@@H](O)CO)C1
InChIInChI=1S/C11H18N2O5/c1-11(2)3-8(12-5-7(15)6-14)10(13(17)18)9(16)4-11/h7,12,14-15H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyMWWNDXGHGQLHDZ-SSDOTTSWSA-N
XLogP-0.19
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
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

3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
CID 168594007
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol
CID 23500034
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383
5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one
CID 71594897
2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 114093647
3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol
CID 20556207
(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
CID 96908585
3-[(2-nitro-3-pyridinyl)amino]propane-1,2-diol
CID 115871237
3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol
CID 168594296
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
CID 168595545

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one?
The IUPAC name of 3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one (CID 51408502) is 3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one.
What is the SMILES notation for 3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one?
The canonical SMILES for 3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one is CC1(C)CC(=O)C([N+](=O)[O-])=C(NC[C@@H](O)CO)C1.
What is the InChIKey of 3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one?
The InChIKey is MWWNDXGHGQLHDZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-11(2)3-8(12-5-7(15)6-14)10(13(17)18)9(16)4-11/h7,12,14-15H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of 3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one?
3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one has a molecular weight of 258.27 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one is sourced from PubChem (CID 51408502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).