(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde

C17H13NO4 — CID 102104980

IUPAC(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde
SMILESO=C[C@H]1[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13NO4/c19-10-14-15(11-6-8-13(9-7-11)18(21)22)16(14)17(20)12-4-2-1-3-5-12/h1-10,14-16H/t14-,15-,16-/m1/s1
InChIKeyZPTZIENUQFRHGR-BZUAXINKSA-N
MW295.29 g/mol
LogP3.01
Rot. Bonds5

About (1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde

(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde (PubChem CID 102104980) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde
PubChem CID102104980
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde
SMILESO=C[C@H]1[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13NO4/c19-10-14-15(11-6-8-13(9-7-11)18(21)22)16(14)17(20)12-4-2-1-3-5-12/h1-10,14-16H/t14-,15-,16-/m1/s1
InChIKeyZPTZIENUQFRHGR-BZUAXINKSA-N
XLogP3.01
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde
CID 134948826
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]-phenylmethanone
CID 24987775
2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide
CID 122396351
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
CID 11449929
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone
CID 11484926
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
[(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 71654799
4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 70864332
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde?
The IUPAC name of (1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde (CID 102104980) is (1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for (1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for (1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde is O=C[C@H]1[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde?
The InChIKey is ZPTZIENUQFRHGR-BZUAXINKSA-N. The full InChI is InChI=1S/C17H13NO4/c19-10-14-15(11-6-8-13(9-7-11)18(21)22)16(14)17(20)12-4-2-1-3-5-12/h1-10,14-16H/t14-,15-,16-/m1/s1.
What are the key properties of (1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde?
(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde has a molecular weight of 295.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 102104980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).