[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone

C19H13NO4 — CID 71751591

IUPAC[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1O[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C19H13NO4/c21-19(14-7-3-1-4-8-14)17-12-11-15(20(22)23)13-18(17)24-16-9-5-2-6-10-16/h1-13H/i2+1,5+1,6+1,9+1,10+1,16+1
InChIKeyQXRROUXILAFNBG-VSXUSETJSA-N
MW325.27 g/mol
LogP4.62
Rot. Bonds5

About [2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone

[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone (PubChem CID 71751591) has the molecular formula C19H13NO4 and a molecular weight of 325.27 g/mol. Its IUPAC name is [2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
PubChem CID71751591
Molecular FormulaC19H13NO4
Molecular Weight325.27 g/mol
Exact Mass325.10
IUPAC Name[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1O[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C19H13NO4/c21-19(14-7-3-1-4-8-14)17-12-11-15(20(22)23)13-18(17)24-16-9-5-2-6-10-16/h1-13H/i2+1,5+1,6+1,9+1,10+1,16+1
InChIKeyQXRROUXILAFNBG-VSXUSETJSA-N
XLogP4.62
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-iodo-2-phenoxyphenyl)-phenylmethanone
CID 67055516
[3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone
CID 139816675
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
5-nitro-2-phenoxybenzoyl chloride
CID 21406549
(2-phenoxyphenyl)-phenylmethanone
CID 10802273
N-methyl-4-nitro-2-phenoxyaniline
CID 149465718
4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
CID 70204414
bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid
CID 174955063
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid
CID 134869534
(2-cyclohexyl-4-nitrophenyl)-phenylmethanone
CID 151612232
2,4-dinitro-N-(2-phenoxyphenyl)benzamide
CID 4693634

Frequently Asked Questions

What is the IUPAC name of [2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone?
The IUPAC name of [2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone (CID 71751591) is [2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone?
The canonical SMILES for [2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1O[13c]1[13cH][13cH][13cH][13cH][13cH]1.
What is the InChIKey of [2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone?
The InChIKey is QXRROUXILAFNBG-VSXUSETJSA-N. The full InChI is InChI=1S/C19H13NO4/c21-19(14-7-3-1-4-8-14)17-12-11-15(20(22)23)13-18(17)24-16-9-5-2-6-10-16/h1-13H/i2+1,5+1,6+1,9+1,10+1,16+1.
What are the key properties of [2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone?
[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone has a molecular weight of 325.27 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 71751591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).