1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene

C16H15NO2 — CID 134969429

IUPAC1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
SMILESC[C@]1(c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO2/c1-16(13-7-3-2-4-8-13)11-15(16)12-6-5-9-14(10-12)17(18)19/h2-10,15H,11H2,1H3/t15-,16-/m1/s1
InChIKeyUTGSHCWOIIHSIP-HZPDHXFCSA-N
MW253.30 g/mol
LogP4.04
Rot. Bonds3

About 1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene

1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene (PubChem CID 134969429) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
PubChem CID134969429
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
SMILESC[C@]1(c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO2/c1-16(13-7-3-2-4-8-13)11-15(16)12-6-5-9-14(10-12)17(18)19/h2-10,15H,11H2,1H3/t15-,16-/m1/s1
InChIKeyUTGSHCWOIIHSIP-HZPDHXFCSA-N
XLogP4.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
CID 57407498
1-(3-nitrophenyl)-3,3-diphenyl-1,2-dihydroindene
CID 135029071
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
(3-nitrophenyl)cycloheptane
CID 142001294
2,6-bis(3-nitrophenyl)thian-4-one
CID 10089760
8-(3-nitrophenyl)-6-azaspiro[2.5]octane
CID 175957530
1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene
CID 102548755
4,4-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 66228283
(1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene
CID 10319819
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
2-(3-nitrophenyl)-1-phenylimidazolidine
CID 100951360

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene?
The IUPAC name of 1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene (CID 134969429) is 1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene.
What is the SMILES notation for 1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene?
The canonical SMILES for 1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene is C[C@]1(c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene?
The InChIKey is UTGSHCWOIIHSIP-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H15NO2/c1-16(13-7-3-2-4-8-13)11-15(16)12-6-5-9-14(10-12)17(18)19/h2-10,15H,11H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene?
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene has a molecular weight of 253.30 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene is sourced from PubChem (CID 134969429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).