1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone

C15H13NO3 — CID 102350204

IUPAC1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone
SMILESCC(=O)[C@]1([N+](=O)[O-])CC1c1cccc2ccccc12
InChIInChI=1S/C15H13NO3/c1-10(17)15(16(18)19)9-14(15)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14H,9H2,1H3/t14?,15-/m1/s1
InChIKeyJZNIUXBERDLYTH-YSSOQSIOSA-N
MW255.27 g/mol
LogP2.93
Rot. Bonds3

About 1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone

1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone (PubChem CID 102350204) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone.

Molecular Properties

Compound Name1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone
PubChem CID102350204
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone
SMILESCC(=O)[C@]1([N+](=O)[O-])CC1c1cccc2ccccc12
InChIInChI=1S/C15H13NO3/c1-10(17)15(16(18)19)9-14(15)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14H,9H2,1H3/t14?,15-/m1/s1
InChIKeyJZNIUXBERDLYTH-YSSOQSIOSA-N
XLogP2.93
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.93
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-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene
CID 101168615
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
cis-methyl (1S,2S)-1-methyl-2-naphthalen-1-ylcyclopropane-1-carboxylate
CID 11184053
6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
CID 1421460
cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate
CID 101418219
1-nitro-2-phenylcyclopropane-1-carboxylic acid
CID 59270533
methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate
CID 169096892
trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate
CID 134842345
1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone
CID 141496439
1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 97025073
2,2-dimethyl-3-naphthalen-1-yloxirane
CID 116864134
1-(5-naphthalen-1-ylpyrazolidin-1-yl)ethanone
CID 175723534

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone?
The IUPAC name of 1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone (CID 102350204) is 1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone.
What is the SMILES notation for 1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone?
The canonical SMILES for 1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone is CC(=O)[C@]1([N+](=O)[O-])CC1c1cccc2ccccc12.
What is the InChIKey of 1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone?
The InChIKey is JZNIUXBERDLYTH-YSSOQSIOSA-N. The full InChI is InChI=1S/C15H13NO3/c1-10(17)15(16(18)19)9-14(15)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14H,9H2,1H3/t14?,15-/m1/s1.
What are the key properties of 1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone?
1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone has a molecular weight of 255.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone is sourced from PubChem (CID 102350204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).