2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one

C14H17NO3 — CID 101223769

IUPAC2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one
SMILESCC(C)(C)C(=O)[C@]1([N+](=O)[O-])C[C@H]1c1ccccc1
InChIInChI=1S/C14H17NO3/c1-13(2,3)12(16)14(15(17)18)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14-/m0/s1
InChIKeyBRDMORMUSOGDBS-FZMZJTMJSA-N
MW247.29 g/mol
LogP2.80
Rot. Bonds3

About 2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one

2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one (PubChem CID 101223769) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one
PubChem CID101223769
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one
SMILESCC(C)(C)C(=O)[C@]1([N+](=O)[O-])C[C@H]1c1ccccc1
InChIInChI=1S/C14H17NO3/c1-13(2,3)12(16)14(15(17)18)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14-/m0/s1
InChIKeyBRDMORMUSOGDBS-FZMZJTMJSA-N
XLogP2.80
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-nitro-2-phenylcyclopropane-1-carboxylic acid
CID 59270533
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
CID 101223761
[(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene
CID 101168619
trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate
CID 101386434
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate
CID 134860664
trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate
CID 134842345
1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone
CID 102350204
(2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 7351189
1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid
CID 14787788

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one (CID 101223769) is 2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one is CC(C)(C)C(=O)[C@]1([N+](=O)[O-])C[C@H]1c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one?
The InChIKey is BRDMORMUSOGDBS-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H17NO3/c1-13(2,3)12(16)14(15(17)18)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one?
2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one has a molecular weight of 247.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one is sourced from PubChem (CID 101223769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).