(4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone

C13H9NO3 — CID 15555294

IUPAC(4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone
SMILES[2H]c1c([2H])c([2H])c(C(=O)c2ccc([N+](=O)[O-])cc2)c([2H])c1[2H]
InChIInChI=1S/C13H9NO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H/i1D,2D,3D,4D,5D
InChIKeyZYMCBJWUWHHVRX-RALIUCGRSA-N
MW232.25 g/mol
LogP2.83
Rot. Bonds3

About (4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone

(4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone (PubChem CID 15555294) has the molecular formula C13H9NO3 and a molecular weight of 232.25 g/mol. Its IUPAC name is (4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone
PubChem CID15555294
Molecular FormulaC13H9NO3
Molecular Weight232.25 g/mol
Exact Mass232.09
IUPAC Name(4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone
SMILES[2H]c1c([2H])c([2H])c(C(=O)c2ccc([N+](=O)[O-])cc2)c([2H])c1[2H]
InChIInChI=1S/C13H9NO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H/i1D,2D,3D,4D,5D
InChIKeyZYMCBJWUWHHVRX-RALIUCGRSA-N
XLogP2.83
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.83
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

4-(4-nitrobenzoyl)benzoate
CID 6943506
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
(4-hydroxyphenyl)-[4-(4-nitrophenoxy)phenyl]methanone
CID 139719116
4-(4-nitrobenzoyl)benzenediazonium
CID 18435097
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone?
The IUPAC name of (4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone (CID 15555294) is (4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone?
The canonical SMILES for (4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone is [2H]c1c([2H])c([2H])c(C(=O)c2ccc([N+](=O)[O-])cc2)c([2H])c1[2H].
What is the InChIKey of (4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone?
The InChIKey is ZYMCBJWUWHHVRX-RALIUCGRSA-N. The full InChI is InChI=1S/C13H9NO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H/i1D,2D,3D,4D,5D.
What are the key properties of (4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone?
(4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone has a molecular weight of 232.25 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone is sourced from PubChem (CID 15555294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).